(3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

C53H65N9O11 — CID 162756082

About (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

(3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 162756082) has the molecular formula C53H65N9O11 and a molecular weight of 1004.15 g/mol. Its IUPAC name is (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 162756082
• Molecular Formula: C53H65N9O11
• Molecular Weight: 1004.15 g/mol
• Exact Mass: 1003.48
• IUPAC Name: (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)NCCOCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
• InChI: InChI=1S/C53H65N9O11/c1-38-19-21-56-48(34-38)55-20-7-12-49(63)58-37-50(64)60-46(36-51(65)66)41-15-13-40(14-16-41)42-17-18-45(44-11-6-5-10-43(42)44)52(67)61-47(35-39-8-3-2-4-9-39)53(68)57-22-24-69-26-28-71-30-32-73-33-31-72-29-27-70-25-23-59-62-54/h2-6,8-11,13-19,21,34,46-47H,7,12,20,22-33,35-37H2,1H3,(H,55,56)(H,57,68)(H,58,63)(H,60,64)(H,61,67)(H,65,66)/t46-,47-/m0/s1
• InChIKey: NLBUMUPEEYHWBN-MVRBIKRMSA-N
• XLogP: 5.70
• TPSA: 273.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1004.15
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (CID 162756082) is (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)NCCOCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.

What is the InChIKey of (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The InChIKey is NLBUMUPEEYHWBN-MVRBIKRMSA-N. The full InChI is InChI=1S/C53H65N9O11/c1-38-19-21-56-48(34-38)55-20-7-12-49(63)58-37-50(64)60-46(36-51(65)66)41-15-13-40(14-16-41)42-17-18-45(44-11-6-5-10-43(42)44)52(67)61-47(35-39-8-3-2-4-9-39)53(68)57-22-24-69-26-28-71-30-32-73-33-31-72-29-27-70-25-23-59-62-54/h2-6,8-11,13-19,21,34,46-47H,7,12,20,22-33,35-37H2,1H3,(H,55,56)(H,57,68)(H,58,63)(H,60,64)(H,61,67)(H,65,66)/t46-,47-/m0/s1.

What are the key properties of (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

(3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 1004.15 g/mol, XLogP of 5.70, 35 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 162756082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).