N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

C48H71N11O5 — CID 11423083

About N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (PubChem CID 11423083) has the molecular formula C48H71N11O5 and a molecular weight of 882.17 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 11423083
• Molecular Formula: C48H71N11O5
• Molecular Weight: 882.17 g/mol
• Exact Mass: 881.56
• IUPAC Name: N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C48H71N11O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-26-43(60)56-42(30-36-32-52-33-55-36)47(64)59-41(28-34-21-15-14-16-22-34)46(63)57-39(25-20-27-53-48(50)51)45(62)58-40(44(49)61)29-35-31-54-38-24-19-18-23-37(35)38/h14-16,18-19,21-24,31-33,39-42,54H,2-13,17,20,25-30H2,1H3,(H2,49,61)(H,52,55)(H,56,60)(H,57,63)(H,58,62)(H,59,64)(H4,50,51,53)/t39-,40-,41+,42-/m0/s1
• InChIKey: FTHMBGYIBAGPMD-GFUJKPJOSA-N
• XLogP: 4.88
• TPSA: 268.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.17
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (CID 11423083) is N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is FTHMBGYIBAGPMD-GFUJKPJOSA-N. The full InChI is InChI=1S/C48H71N11O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-26-43(60)56-42(30-36-32-52-33-55-36)47(64)59-41(28-34-21-15-14-16-22-34)46(63)57-39(25-20-27-53-48(50)51)45(62)58-40(44(49)61)29-35-31-54-38-24-19-18-23-37(35)38/h14-16,18-19,21-24,31-33,39-42,54H,2-13,17,20,25-30H2,1H3,(H2,49,61)(H,52,55)(H,56,60)(H,57,63)(H,58,62)(H,59,64)(H4,50,51,53)/t39-,40-,41+,42-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 882.17 g/mol, XLogP of 4.88, 32 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 11423083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).