2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C51H67N11O11 — CID 171479307

About 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171479307) has the molecular formula C51H67N11O11 and a molecular weight of 1010.16 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 171479307
• Molecular Formula: C51H67N11O11
• Molecular Weight: 1010.16 g/mol
• Exact Mass: 1009.50
• IUPAC Name: 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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)CCOCCOCCOCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CN)CC5)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C51H67N11O11/c1-2-14-61(16-17-63)49(69)36-24-35-8-9-38(27-41(35)59-43(53)26-36)51(12-13-51)50(70)58-39-25-37-32-62(15-10-40(37)54-29-39)47(67)11-18-71-19-20-72-21-22-73-33-57-45(65)30-56-48(68)42(23-34-6-4-3-5-7-34)60-46(66)31-55-44(64)28-52/h3-9,24-25,27,29,42,63H,2,10-23,26,28,30-33,52H2,1H3,(H2,53,59)(H,55,64)(H,56,68)(H,57,65)(H,58,70)(H,60,66)/t42-/m0/s1
• InChIKey: GKFFJNWNDPGWFF-WBCKFURZSA-N
• XLogP: 0.08
• TPSA: 311.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.16
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 171479307) is 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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)CCOCCOCCOCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CN)CC5)CC3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is GKFFJNWNDPGWFF-WBCKFURZSA-N. The full InChI is InChI=1S/C51H67N11O11/c1-2-14-61(16-17-63)49(69)36-24-35-8-9-38(27-41(35)59-43(53)26-36)51(12-13-51)50(70)58-39-25-37-32-62(15-10-40(37)54-29-39)47(67)11-18-71-19-20-72-21-22-73-33-57-45(65)30-56-48(68)42(23-34-6-4-3-5-7-34)60-46(66)31-55-44(64)28-52/h3-9,24-25,27,29,42,63H,2,10-23,26,28,30-33,52H2,1H3,(H2,53,59)(H,55,64)(H,56,68)(H,57,65)(H,58,70)(H,60,66)/t42-/m0/s1.

What are the key properties of 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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 1010.16 g/mol, XLogP of 0.08, 28 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[1-[[6-[3-[2-[2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethoxy]ethoxy]propanoyl]-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 171479307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).