(2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

C44H61N13O7 — CID 10240568

About (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

(2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 10240568) has the molecular formula C44H61N13O7 and a molecular weight of 884.06 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• PubChem CID: 10240568
• Molecular Formula: C44H61N13O7
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.48
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C44H61N13O7/c1-4-5-15-33(53-27(3)58)40(61)52-26(2)39(60)57-37(22-30-24-48-25-51-30)43(64)55-35(19-18-28-12-7-6-8-13-28)42(63)54-34(17-11-20-49-44(46)47)41(62)56-36(38(45)59)21-29-23-50-32-16-10-9-14-31(29)32/h6-10,12-14,16,23-26,33-37,50H,4-5,11,15,17-22H2,1-3H3,(H2,45,59)(H,48,51)(H,52,61)(H,53,58)(H,54,63)(H,55,64)(H,56,62)(H,57,60)(H4,46,47,49)/t26-,33-,34-,35+,36-,37-/m0/s1
• InChIKey: WUOGQTJMUCGIQD-AJVBHFNZSA-N
• XLogP: -0.01
• TPSA: 326.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	11
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 (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (CID 10240568) is (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCc1ccccc1)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 (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is WUOGQTJMUCGIQD-AJVBHFNZSA-N. The full InChI is InChI=1S/C44H61N13O7/c1-4-5-15-33(53-27(3)58)40(61)52-26(2)39(60)57-37(22-30-24-48-25-51-30)43(64)55-35(19-18-28-12-7-6-8-13-28)42(63)54-34(17-11-20-49-44(46)47)41(62)56-36(38(45)59)21-29-23-50-32-16-10-9-14-31(29)32/h6-10,12-14,16,23-26,33-37,50H,4-5,11,15,17-22H2,1-3H3,(H2,45,59)(H,48,51)(H,52,61)(H,53,58)(H,54,63)(H,55,64)(H,56,62)(H,57,60)(H4,46,47,49)/t26-,33-,34-,35+,36-,37-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

(2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 884.06 g/mol, XLogP of -0.01, 26 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(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-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 10240568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).