N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide

C51H63N11O7 — CID 59077875

About N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide

N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide (PubChem CID 59077875) has the molecular formula C51H63N11O7 and a molecular weight of 942.13 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide
• PubChem CID: 59077875
• Molecular Formula: C51H63N11O7
• Molecular Weight: 942.13 g/mol
• Exact Mass: 941.49
• IUPAC Name: N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide
• SMILES: CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCN(c2ccc(Oc3ccccc3)cc2)CC1
• InChI: InChI=1S/C51H63N11O7/c1-2-3-20-45(64)61-51(25-28-62(29-26-51)36-21-23-38(24-22-36)69-37-15-8-5-9-16-37)49(68)60-42(30-34-13-6-4-7-14-34)48(67)58-41(19-12-27-55-50(53)54)47(66)59-43(46(65)57-33-44(52)63)31-35-32-56-40-18-11-10-17-39(35)40/h4-11,13-18,21-24,32,41-43,56H,2-3,12,19-20,25-31,33H2,1H3,(H2,52,63)(H,57,65)(H,58,67)(H,59,66)(H,60,68)(H,61,64)(H4,53,54,55)/t41-,42+,43-/m0/s1
• InChIKey: BGWQUNZBZLLGSA-RAVMBVKJSA-N
• XLogP: 3.20
• TPSA: 281.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.13
LogP ≤ 5	3.20
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-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide (CID 59077875) is N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide is CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCN(c2ccc(Oc3ccccc3)cc2)CC1.

What is the InChIKey of N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide?

The InChIKey is BGWQUNZBZLLGSA-RAVMBVKJSA-N. The full InChI is InChI=1S/C51H63N11O7/c1-2-3-20-45(64)61-51(25-28-62(29-26-51)36-21-23-38(24-22-36)69-37-15-8-5-9-16-37)49(68)60-42(30-34-13-6-4-7-14-34)48(67)58-41(19-12-27-55-50(53)54)47(66)59-43(46(65)57-33-44(52)63)31-35-32-56-40-18-11-10-17-39(35)40/h4-11,13-18,21-24,32,41-43,56H,2-3,12,19-20,25-31,33H2,1H3,(H2,52,63)(H,57,65)(H,58,67)(H,59,66)(H,60,68)(H,61,64)(H4,53,54,55)/t41-,42+,43-/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide?

N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide has a molecular weight of 942.13 g/mol, XLogP of 3.20, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-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]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 59077875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).