(2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide

C45H81N13O10 — CID 159570543

About (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide

(2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide (PubChem CID 159570543) has the molecular formula C45H81N13O10 and a molecular weight of 964.22 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide
• PubChem CID: 159570543
• Molecular Formula: C45H81N13O10
• Molecular Weight: 964.22 g/mol
• Exact Mass: 963.62
• IUPAC Name: (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide
• SMILES: CC(=O)[C@H](C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C45H81N13O10/c1-24(2)18-34(38(63)21-30(12-8-9-15-46)41(66)55-26(4)29(7)59)58-40(65)25(3)19-35(60)27(5)57-43(68)32(23-39(48)64)22-36(61)28(6)56-42(67)31(13-10-16-53-44(49)50)20-37(62)33(47)14-11-17-54-45(51)52/h24-28,30-34H,8-23,46-47H2,1-7H3,(H2,48,64)(H,55,66)(H,56,67)(H,57,68)(H,58,65)(H4,49,50,53)(H4,51,52,54)/t25-,26+,27+,28+,30-,31-,32+,33+,34+/m1/s1
• InChIKey: NGMBEHAWQAQUQB-KWORLKORSA-N
• XLogP: -1.62
• TPSA: 425.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.22
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide (CID 159570543) is (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide is CC(=O)[C@H](C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide?

The InChIKey is NGMBEHAWQAQUQB-KWORLKORSA-N. The full InChI is InChI=1S/C45H81N13O10/c1-24(2)18-34(38(63)21-30(12-8-9-15-46)41(66)55-26(4)29(7)59)58-40(65)25(3)19-35(60)27(5)57-43(68)32(23-39(48)64)22-36(61)28(6)56-42(67)31(13-10-16-53-44(49)50)20-37(62)33(47)14-11-17-54-45(51)52/h24-28,30-34H,8-23,46-47H2,1-7H3,(H2,48,64)(H,55,66)(H,56,67)(H,57,68)(H,58,65)(H4,49,50,53)(H4,51,52,54)/t25-,26+,27+,28+,30-,31-,32+,33+,34+/m1/s1.

What are the key properties of (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide?

(2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide has a molecular weight of 964.22 g/mol, XLogP of -1.62, 37 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide is sourced from PubChem (CID 159570543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).