(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid

C140H157Cl7N20O31 — CID 42603568

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid (PubChem CID 42603568) has the molecular formula C140H157Cl7N20O31 and a molecular weight of 2864.08 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid
• PubChem CID: 42603568
• Molecular Formula: C140H157Cl7N20O31
• Molecular Weight: 2864.08 g/mol
• Exact Mass: 2858.91
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C140H157Cl7N20O31/c1-84(2)72-117(129(176)161-111(58-66-150-134(182)192-77-91-39-15-26-50-103(91)142)123(170)160-115(62-70-154-138(186)196-81-95-43-19-30-54-107(95)146)128(175)167-120(132(179)180)86(4)190-75-89-36-12-7-13-37-89)163-130(177)118(73-87-32-8-5-9-33-87)164-125(172)112(59-67-151-135(183)193-78-92-40-16-27-51-104(92)143)157-121(168)109(56-64-148)156-124(171)113(60-68-152-136(184)194-79-93-41-17-28-52-105(93)144)162-131(178)119(85(3)189-74-88-34-10-6-11-35-88)166-127(174)114(61-69-153-137(185)195-80-94-42-18-29-53-106(94)145)159-122(169)110(57-65-149-133(181)191-76-90-38-14-25-49-102(90)141)158-126(173)116(63-71-155-139(187)197-82-96-44-20-31-55-108(96)147)165-140(188)198-83-101-99-47-23-21-45-97(99)98-46-22-24-48-100(98)101/h5-55,84-86,101,109-120H,56-83,148H2,1-4H3,(H,149,181)(H,150,182)(H,151,183)(H,152,184)(H,153,185)(H,154,186)(H,155,187)(H,156,171)(H,157,168)(H,158,173)(H,159,169)(H,160,170)(H,161,176)(H,162,178)(H,163,177)(H,164,172)(H,165,188)(H,166,174)(H,167,175)(H,179,180)/t85-,86-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118-,119+,120+/m1/s1
• InChIKey: BZGFWXODGXXHOQ-IYWHIGABSA-N
• XLogP: 15.95
• TPSA: 708.52 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 75
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2864.08
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid (CID 42603568) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)[C@H](CCNC(=O)OCc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](CCNC(=O)OCc1ccccc1Cl)C(=O)N[C@H](C(=O)O)[C@@H](C)OCc1ccccc1.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

The InChIKey is BZGFWXODGXXHOQ-IYWHIGABSA-N. The full InChI is InChI=1S/C140H157Cl7N20O31/c1-84(2)72-117(129(176)161-111(58-66-150-134(182)192-77-91-39-15-26-50-103(91)142)123(170)160-115(62-70-154-138(186)196-81-95-43-19-30-54-107(95)146)128(175)167-120(132(179)180)86(4)190-75-89-36-12-7-13-37-89)163-130(177)118(73-87-32-8-5-9-33-87)164-125(172)112(59-67-151-135(183)193-78-92-40-16-27-51-104(92)143)157-121(168)109(56-64-148)156-124(171)113(60-68-152-136(184)194-79-93-41-17-28-52-105(93)144)162-131(178)119(85(3)189-74-88-34-10-6-11-35-88)166-127(174)114(61-69-153-137(185)195-80-94-42-18-29-53-106(94)145)159-122(169)110(57-65-149-133(181)191-76-90-38-14-25-49-102(90)141)158-126(173)116(63-71-155-139(187)197-82-96-44-20-31-55-108(96)147)165-140(188)198-83-101-99-47-23-21-45-97(99)98-46-22-24-48-100(98)101/h5-55,84-86,101,109-120H,56-83,148H2,1-4H3,(H,149,181)(H,150,182)(H,151,183)(H,152,184)(H,153,185)(H,154,186)(H,155,187)(H,156,171)(H,157,168)(H,158,173)(H,159,169)(H,160,170)(H,161,176)(H,162,178)(H,163,177)(H,164,172)(H,165,188)(H,166,174)(H,167,175)(H,179,180)/t85-,86-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118-,119+,120+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid has a molecular weight of 2864.08 g/mol, XLogP of 15.95, 75 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S,3R)-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-4-[(2-chlorophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-4-[(2-chlorophenyl)methoxycarbonylamino]butanoyl]amino]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 42603568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).