N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide

C46H61N11O7 — CID 21350666

About N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide

N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide (PubChem CID 21350666) has the molecular formula C46H61N11O7 and a molecular weight of 880.06 g/mol. Its IUPAC name is N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
• PubChem CID: 21350666
• Molecular Formula: C46H61N11O7
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.48
• IUPAC Name: N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
• SMILES: CCCCC(=O)NC1(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCN(c2cccc(OC)c2)CC1
• InChI: InChI=1S/C46H61N11O7/c1-3-4-19-40(59)56-46(20-23-57(24-21-46)32-14-10-15-33(27-32)64-2)44(63)55-37(25-30-12-6-5-7-13-30)43(62)53-36(18-11-22-50-45(48)49)42(61)54-38(41(60)52-29-39(47)58)26-31-28-51-35-17-9-8-16-34(31)35/h5-10,12-17,27-28,36-38,51H,3-4,11,18-26,29H2,1-2H3,(H2,47,58)(H,52,60)(H,53,62)(H,54,61)(H,55,63)(H,56,59)(H4,48,49,50)
• InChIKey: APQSWKNJQUHSNZ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 281.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?

The IUPAC name of N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide (CID 21350666) is N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide.

What is the SMILES notation for N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?

The canonical SMILES for N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide is CCCCC(=O)NC1(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCN(c2cccc(OC)c2)CC1.

What is the InChIKey of N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?

The InChIKey is APQSWKNJQUHSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N11O7/c1-3-4-19-40(59)56-46(20-23-57(24-21-46)32-14-10-15-33(27-32)64-2)44(63)55-37(25-30-12-6-5-7-13-30)43(62)53-36(18-11-22-50-45(48)49)42(61)54-38(41(60)52-29-39(47)58)26-31-28-51-35-17-9-8-16-34(31)35/h5-10,12-17,27-28,36-38,51H,3-4,11,18-26,29H2,1-2H3,(H2,47,58)(H,52,60)(H,53,62)(H,54,61)(H,55,63)(H,56,59)(H4,48,49,50).

What are the key properties of N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?

N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide has a molecular weight of 880.06 g/mol, XLogP of 1.42, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[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-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide is sourced from PubChem (CID 21350666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).