(4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

C75H110N20O30 — CID 175987555

About (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 175987555) has the molecular formula C75H110N20O30 and a molecular weight of 1771.81 g/mol. Its IUPAC name is (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 175987555
• Molecular Formula: C75H110N20O30
• Molecular Weight: 1771.81 g/mol
• Exact Mass: 1770.77
• IUPAC Name: (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C75H110N20O30/c1-35(84-55(103)22-78-64(114)51-17-40(99)31-92(51)72(122)44(9-10-61(109)110)86-57(105)24-77-63(113)45-14-37(96)21-76-45)70(120)90-29-38(97)15-49(90)66(116)80-25-58(106)88-12-4-7-47(88)74(124)94-33-42(101)19-53(94)68(118)82-27-60(108)89-13-5-8-48(89)75(125)95-34-43(102)20-54(95)67(117)81-26-59(107)87-11-3-6-46(87)73(123)93-32-41(100)18-52(93)65(115)79-23-56(104)85-36(2)71(121)91-30-39(98)16-50(91)69(119)83-28-62(111)112/h35-54,76,96-102H,3-34H2,1-2H3,(H,77,113)(H,78,114)(H,79,115)(H,80,116)(H,81,117)(H,82,118)(H,83,119)(H,84,103)(H,85,104)(H,86,105)(H,109,110)(H,111,112)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: QRTWOWLMXWLFFX-NEVAMHRXSA-N
• XLogP: -15.29
• TPSA: 702.03 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.81
LogP ≤ 5	-15.29
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 175987555) is (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is QRTWOWLMXWLFFX-NEVAMHRXSA-N. The full InChI is InChI=1S/C75H110N20O30/c1-35(84-55(103)22-78-64(114)51-17-40(99)31-92(51)72(122)44(9-10-61(109)110)86-57(105)24-77-63(113)45-14-37(96)21-76-45)70(120)90-29-38(97)15-49(90)66(116)80-25-58(106)88-12-4-7-47(88)74(124)94-33-42(101)19-53(94)68(118)82-27-60(108)89-13-5-8-48(89)75(125)95-34-43(102)20-54(95)67(117)81-26-59(107)87-11-3-6-46(87)73(123)93-32-41(100)18-52(93)65(115)79-23-56(104)85-36(2)71(121)91-30-39(98)16-50(91)69(119)83-28-62(111)112/h35-54,76,96-102H,3-34H2,1-2H3,(H,77,113)(H,78,114)(H,79,115)(H,80,116)(H,81,117)(H,82,118)(H,83,119)(H,84,103)(H,85,104)(H,86,105)(H,109,110)(H,111,112)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1771.81 g/mol, XLogP of -15.29, 33 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[(2S)-2-[(2S,4R)-2-[[2-[[(2S)-1-[(2S,4R)-2-(carboxymethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175987555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).