(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

C42H80N16O11 — CID 164617569

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 164617569) has the molecular formula C42H80N16O11 and a molecular weight of 985.20 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
• PubChem CID: 164617569
• Molecular Formula: C42H80N16O11
• Molecular Weight: 985.20 g/mol
• Exact Mass: 984.62
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(N)=O
• InChI: InChI=1S/C42H80N16O11/c1-21(2)19-30(33(46)61)57-37(65)25(6)53-41(69)32(26(7)59)58-40(68)28(14-9-11-17-44)55-36(64)24(5)52-38(66)29(15-12-18-49-42(47)48)56-39(67)27(13-8-10-16-43)54-35(63)23(4)51-34(62)22(3)50-31(60)20-45/h21-30,32,59H,8-20,43-45H2,1-7H3,(H2,46,61)(H,50,60)(H,51,62)(H,52,66)(H,53,69)(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,68)(H4,47,48,49)/t22-,23-,24-,25-,26+,27-,28-,29-,30-,32-/m0/s1
• InChIKey: FIWKWRNAVCSWSY-UVCSXUPPSA-N
• XLogP: -6.39
• TPSA: 467.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.20
LogP ≤ 5	-6.39
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (CID 164617569) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

The InChIKey is FIWKWRNAVCSWSY-UVCSXUPPSA-N. The full InChI is InChI=1S/C42H80N16O11/c1-21(2)19-30(33(46)61)57-37(65)25(6)53-41(69)32(26(7)59)58-40(68)28(14-9-11-17-44)55-36(64)24(5)52-38(66)29(15-12-18-49-42(47)48)56-39(67)27(13-8-10-16-43)54-35(63)23(4)51-34(62)22(3)50-31(60)20-45/h21-30,32,59H,8-20,43-45H2,1-7H3,(H2,46,61)(H,50,60)(H,51,62)(H,52,66)(H,53,69)(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,68)(H4,47,48,49)/t22-,23-,24-,25-,26+,27-,28-,29-,30-,32-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 985.20 g/mol, XLogP of -6.39, 34 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 164617569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).