2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C70H87N11O13S2 — CID 175557719

About 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 175557719) has the molecular formula C70H87N11O13S2 and a molecular weight of 1354.66 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 175557719
• Molecular Formula: C70H87N11O13S2
• Molecular Weight: 1354.66 g/mol
• Exact Mass: 1353.59
• IUPAC Name: 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)c4ccc(C(=O)C(CS(=O)(=O)c6ccc(C)cc6)CS(=O)(=O)c6ccc(C)cc6)cc4)C(C)C)CC5)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C70H87N11O13S2/c1-6-32-80(34-35-82)66(87)50-36-49-21-22-53(39-59(49)77-60(71)38-50)70(28-29-70)68(89)76-54-37-51-41-81(33-27-57(51)75-40-54)67(88)58(11-10-31-74-69(72)90)78-65(86)62(44(2)3)79-61(83)12-8-7-9-30-73-64(85)48-19-17-47(18-20-48)63(84)52(42-95(91,92)55-23-13-45(4)14-24-55)43-96(93,94)56-25-15-46(5)16-26-56/h13-26,36-37,39-40,44,52,58,62,82H,6-12,27-35,38,41-43H2,1-5H3,(H2,71,77)(H,73,85)(H,76,89)(H,78,86)(H,79,83)(H3,72,74,90)/t58-,62-/m0/s1
• InChIKey: HHVZSNWEXNDVOR-DDGCPJKVSA-N
• XLogP: 6.07
• TPSA: 368.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1354.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 175557719) is 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)c4ccc(C(=O)C(CS(=O)(=O)c6ccc(C)cc6)CS(=O)(=O)c6ccc(C)cc6)cc4)C(C)C)CC5)CC3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is HHVZSNWEXNDVOR-DDGCPJKVSA-N. The full InChI is InChI=1S/C70H87N11O13S2/c1-6-32-80(34-35-82)66(87)50-36-49-21-22-53(39-59(49)77-60(71)38-50)70(28-29-70)68(89)76-54-37-51-41-81(33-27-57(51)75-40-54)67(88)58(11-10-31-74-69(72)90)78-65(86)62(44(2)3)79-61(83)12-8-7-9-30-73-64(85)48-19-17-47(18-20-48)63(84)52(42-95(91,92)55-23-13-45(4)14-24-55)43-96(93,94)56-25-15-46(5)16-26-56/h13-26,36-37,39-40,44,52,58,62,82H,6-12,27-35,38,41-43H2,1-5H3,(H2,71,77)(H,73,85)(H,76,89)(H,78,86)(H,79,83)(H3,72,74,90)/t58-,62-/m0/s1.

What are the key properties of 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 1354.66 g/mol, XLogP of 6.07, 32 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[1-[[6-[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoylamino]butanoyl]amino]pentanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 175557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).