(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide

C74H91ClN16O14 — CID 25013932

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide (PubChem CID 25013932) has the molecular formula C74H91ClN16O14 and a molecular weight of 1464.09 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25013932
• Molecular Formula: C74H91ClN16O14
• Molecular Weight: 1464.09 g/mol
• Exact Mass: 1462.66
• IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](CCc1ccc2c(c1)OCO2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C74H91ClN16O14/c1-42(2)33-54(65(95)84-53(20-11-31-81-73(77)78)72(102)91-32-12-21-60(91)71(101)82-43(3)63(76)93)85-67(97)57(36-47-15-10-30-80-39-47)86-64(94)52(28-24-46-25-29-61-62(37-46)105-41-104-61)83-70(100)59(40-92)89-68(98)55(34-44-13-5-4-6-14-44)87-66(96)56(35-45-22-26-50(75)27-23-45)88-69(99)58(90-74(79)103)38-49-18-9-17-48-16-7-8-19-51(48)49/h4-10,13-19,22-23,25-27,29-30,37,39,42-43,52-60,92H,11-12,20-21,24,28,31-36,38,40-41H2,1-3H3,(H2,76,93)(H,82,101)(H,83,100)(H,84,95)(H,85,97)(H,86,94)(H,87,96)(H,88,99)(H,89,98)(H4,77,78,81)(H3,79,90,103)/t43-,52+,53+,54+,55-,56-,57-,58-,59+,60+/m1/s1
• InChIKey: CJNGARANEBCVNY-UBMLXTJESA-N
• XLogP: 1.23
• TPSA: 464.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.09
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide (CID 25013932) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](CCc1ccc2c(c1)OCO2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CJNGARANEBCVNY-UBMLXTJESA-N. The full InChI is InChI=1S/C74H91ClN16O14/c1-42(2)33-54(65(95)84-53(20-11-31-81-73(77)78)72(102)91-32-12-21-60(91)71(101)82-43(3)63(76)93)85-67(97)57(36-47-15-10-30-80-39-47)86-64(94)52(28-24-46-25-29-61-62(37-46)105-41-104-61)83-70(100)59(40-92)89-68(98)55(34-44-13-5-4-6-14-44)87-66(96)56(35-45-22-26-50(75)27-23-45)88-69(99)58(90-74(79)103)38-49-18-9-17-48-16-7-8-19-51(48)49/h4-10,13-19,22-23,25-27,29-30,37,39,42-43,52-60,92H,11-12,20-21,24,28,31-36,38,40-41H2,1-3H3,(H2,76,93)(H,82,101)(H,83,100)(H,84,95)(H,85,97)(H,86,94)(H,87,96)(H,88,99)(H,89,98)(H4,77,78,81)(H3,79,90,103)/t43-,52+,53+,54+,55-,56-,57-,58-,59+,60+/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1464.09 g/mol, XLogP of 1.23, 37 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25013932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).