N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C39H47N9O5 — CID 142088706

About N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 142088706) has the molecular formula C39H47N9O5 and a molecular weight of 721.86 g/mol. Its IUPAC name is N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 142088706
• Molecular Formula: C39H47N9O5
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.37
• IUPAC Name: N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• SMILES: NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1CCc2ccccc2C1
• InChI: InChI=1S/C39H47N9O5/c40-34(49)23-45-36(51)33(21-28-22-44-30-14-7-6-13-29(28)30)48-37(52)31(15-8-18-43-39(41)42)46-38(53)32(19-24-9-2-1-3-10-24)47-35(50)27-17-16-25-11-4-5-12-26(25)20-27/h1-7,9-14,22,27,31-33,44H,8,15-21,23H2,(H2,40,49)(H,45,51)(H,46,53)(H,47,50)(H,48,52)(H4,41,42,43)/t27?,31?,32?,33-/m0/s1
• InChIKey: ROQOFPCDTCFGAH-HCZOAUPCSA-N
• XLogP: 0.87
• TPSA: 239.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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 N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 142088706) is N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C1CCc2ccccc2C1.

What is the InChIKey of N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The InChIKey is ROQOFPCDTCFGAH-HCZOAUPCSA-N. The full InChI is InChI=1S/C39H47N9O5/c40-34(49)23-45-36(51)33(21-28-22-44-30-14-7-6-13-29(28)30)48-37(52)31(15-8-18-43-39(41)42)46-38(53)32(19-24-9-2-1-3-10-24)47-35(50)27-17-16-25-11-4-5-12-26(25)20-27/h1-7,9-14,22,27,31-33,44H,8,15-21,23H2,(H2,40,49)(H,45,51)(H,46,53)(H,47,50)(H,48,52)(H4,41,42,43)/t27?,31?,32?,33-/m0/s1.

What are the key properties of N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 721.86 g/mol, XLogP of 0.87, 17 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 142088706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).