(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C80H101ClN16O15 — CID 177444377

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 177444377) has the molecular formula C80H101ClN16O15 and a molecular weight of 1562.24 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 177444377
• Molecular Formula: C80H101ClN16O15
• Molecular Weight: 1562.24 g/mol
• Exact Mass: 1560.73
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@](N)(NC(C)=O)C(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
• InChI: InChI=1S/C80H101ClN16O15/c1-45(2)37-62(71(104)89-61(18-11-12-35-85-46(3)4)78(111)97-36-14-19-68(97)77(110)86-47(5)70(82)103)90-72(105)63(38-52-22-30-59(31-23-52)87-48(6)99)91-73(106)64(39-53-24-32-60(33-25-53)88-49(7)100)93-76(109)67(44-98)94-74(107)65(41-54-15-13-34-84-43-54)92-75(108)66(40-51-20-28-58(81)29-21-51)95-79(112)80(83,96-50(8)101)69(102)57-27-26-55-16-9-10-17-56(55)42-57/h9-10,13,15-17,20-34,42-43,45-47,61-68,85,98H,11-12,14,18-19,35-41,44,83H2,1-8H3,(H2,82,103)(H,86,110)(H,87,99)(H,88,100)(H,89,104)(H,90,105)(H,91,106)(H,92,108)(H,93,109)(H,94,107)(H,95,112)(H,96,101)/t47-,61+,62+,63-,64+,65-,66-,67+,68+,80+/m1/s1
• InChIKey: RMLIUTABLSXOPT-AVPGMXHASA-N
• XLogP: 2.33
• TPSA: 471.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.24
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 177444377) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@](N)(NC(C)=O)C(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RMLIUTABLSXOPT-AVPGMXHASA-N. The full InChI is InChI=1S/C80H101ClN16O15/c1-45(2)37-62(71(104)89-61(18-11-12-35-85-46(3)4)78(111)97-36-14-19-68(97)77(110)86-47(5)70(82)103)90-72(105)63(38-52-22-30-59(31-23-52)87-48(6)99)91-73(106)64(39-53-24-32-60(33-25-53)88-49(7)100)93-76(109)67(44-98)94-74(107)65(41-54-15-13-34-84-43-54)92-75(108)66(40-51-20-28-58(81)29-21-51)95-79(112)80(83,96-50(8)101)69(102)57-27-26-55-16-9-10-17-56(55)42-57/h9-10,13,15-17,20-34,42-43,45-47,61-68,85,98H,11-12,14,18-19,35-41,44,83H2,1-8H3,(H2,82,103)(H,86,110)(H,87,99)(H,88,100)(H,89,104)(H,90,105)(H,91,106)(H,92,108)(H,93,109)(H,94,107)(H,95,112)(H,96,101)/t47-,61+,62+,63-,64+,65-,66-,67+,68+,80+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1562.24 g/mol, XLogP of 2.33, 40 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-2-amino-3-naphthalen-2-yl-3-oxopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177444377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).