(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide

C32H60N10O8 — CID 10169084

About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 10169084) has the molecular formula C32H60N10O8 and a molecular weight of 712.89 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
• PubChem CID: 10169084
• Molecular Formula: C32H60N10O8
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.46
• IUPAC Name: (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
• SMILES: CCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC
• InChI: InChI=1S/C32H60N10O8/c1-7-13-22(39-30(49)25(18-43)42-31(50)26(19(4)8-2)38-21(6)45)28(47)41-24(14-10-11-16-36-20(5)44)29(48)40-23(27(46)35-9-3)15-12-17-37-32(33)34/h19,22-26,43H,7-18H2,1-6H3,(H,35,46)(H,36,44)(H,38,45)(H,39,49)(H,40,48)(H,41,47)(H,42,50)(H4,33,34,37)/t19-,22+,23+,24+,25+,26-/m1/s1
• InChIKey: PTUCUDSHEALLOJ-GEALGPFFSA-N
• XLogP: -2.24
• TPSA: 288.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	10
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)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide (CID 10169084) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide is CCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC.

What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

The InChIKey is PTUCUDSHEALLOJ-GEALGPFFSA-N. The full InChI is InChI=1S/C32H60N10O8/c1-7-13-22(39-30(49)25(18-43)42-31(50)26(19(4)8-2)38-21(6)45)28(47)41-24(14-10-11-16-36-20(5)44)29(48)40-23(27(46)35-9-3)15-12-17-37-32(33)34/h19,22-26,43H,7-18H2,1-6H3,(H,35,46)(H,36,44)(H,38,45)(H,39,49)(H,40,48)(H,41,47)(H,42,50)(H4,33,34,37)/t19-,22+,23+,24+,25+,26-/m1/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 712.89 g/mol, XLogP of -2.24, 25 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 10169084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).