(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide

C81H143N33O15S — CID 161384312

About (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide (PubChem CID 161384312) has the molecular formula C81H143N33O15S and a molecular weight of 1851.32 g/mol. Its IUPAC name is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide
• PubChem CID: 161384312
• Molecular Formula: C81H143N33O15S
• Molecular Weight: 1851.32 g/mol
• Exact Mass: 1850.12
• IUPAC Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide
• SMILES: [H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CS)C(=O)CCCOCC(=O)C[C@@H](Cc1ccc(C(C)=O)cc1)C(N)=O
• InChI: InChI=1S/C81H143N33O15S/c1-46(115)37-50(13-3-27-101-73(83)84)68(124)110-57(18-8-32-106-78(93)94)63(119)40-51(14-4-28-102-74(85)86)69(125)111-58(19-9-33-107-79(95)96)64(120)41-52(15-5-29-103-75(87)88)70(126)112-59(20-10-34-108-80(97)98)65(121)42-53(16-6-30-104-76(89)90)71(127)113-60(21-11-35-109-81(99)100)66(122)43-54(17-7-31-105-77(91)92)72(128)114-61(45-130)62(118)22-12-36-129-44-56(117)39-55(67(82)123)38-48-23-25-49(26-24-48)47(2)116/h23-26,50-55,57-61,130H,3-22,27-45H2,1-2H3,(H2,82,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H4,83,84,101)(H4,85,86,102)(H4,87,88,103)(H4,89,90,104)(H4,91,92,105)(H4,93,94,106)(H4,95,96,107)(H4,97,98,108)(H4,99,100,109)/t50-,51-,52?,53-,54-,55+,57+,58+,59+,60+,61+/m0/s1
• InChIKey: GEMYELFWWRVLNN-OIBHICKFSA-N
• XLogP: -4.52
• TPSA: 891.48 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 25
• Rotatable Bonds: 74
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1851.32
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide (CID 161384312) is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide?

The canonical SMILES for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide is [H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(C)=O)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CS)C(=O)CCCOCC(=O)C[C@@H](Cc1ccc(C(C)=O)cc1)C(N)=O.

What is the InChIKey of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide?

The InChIKey is GEMYELFWWRVLNN-OIBHICKFSA-N. The full InChI is InChI=1S/C81H143N33O15S/c1-46(115)37-50(13-3-27-101-73(83)84)68(124)110-57(18-8-32-106-78(93)94)63(119)40-51(14-4-28-102-74(85)86)69(125)111-58(19-9-33-107-79(95)96)64(120)41-52(15-5-29-103-75(87)88)70(126)112-59(20-10-34-108-80(97)98)65(121)42-53(16-6-30-104-76(89)90)71(127)113-60(21-11-35-109-81(99)100)66(122)43-54(17-7-31-105-77(91)92)72(128)114-61(45-130)62(118)22-12-36-129-44-56(117)39-55(67(82)123)38-48-23-25-49(26-24-48)47(2)116/h23-26,50-55,57-61,130H,3-22,27-45H2,1-2H3,(H2,82,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H4,83,84,101)(H4,85,86,102)(H4,87,88,103)(H4,89,90,104)(H4,91,92,105)(H4,93,94,106)(H4,95,96,107)(H4,97,98,108)(H4,99,100,109)/t50-,51-,52?,53-,54-,55+,57+,58+,59+,60+,61+/m0/s1.

What are the key properties of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide?

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide has a molecular weight of 1851.32 g/mol, XLogP of -4.52, 74 rotatable bonds, 34 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-6-[(4R)-4-[(4-acetylphenyl)methyl]-5-amino-2,5-dioxopentoxy]-3-oxo-1-sulfanylhexan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 161384312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).