(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C35H62N12O13 — CID 16665428

About (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 16665428) has the molecular formula C35H62N12O13 and a molecular weight of 858.95 g/mol. Its IUPAC name is (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 16665428
• Molecular Formula: C35H62N12O13
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.46
• IUPAC Name: (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C35H62N12O13/c1-15(2)11-20(43-28(53)18(36)7-6-10-41-35(39)40)31(56)46-23(14-26(51)52)33(58)45-22(13-25(38)50)32(57)44-21(12-16(3)4)30(55)42-19(8-9-24(37)49)29(54)47-27(17(5)48)34(59)60/h15-23,27,48H,6-14,36H2,1-5H3,(H2,37,49)(H2,38,50)(H,42,55)(H,43,53)(H,44,57)(H,45,58)(H,46,56)(H,47,54)(H,51,52)(H,59,60)(H4,39,40,41)/t17-,18+,19+,20+,21+,22+,23+,27+/m1/s1
• InChIKey: ICOPGFGCQUSWAA-SLQNPQMPSA-N
• XLogP: -5.55
• TPSA: 446.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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 (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 16665428) is (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ICOPGFGCQUSWAA-SLQNPQMPSA-N. The full InChI is InChI=1S/C35H62N12O13/c1-15(2)11-20(43-28(53)18(36)7-6-10-41-35(39)40)31(56)46-23(14-26(51)52)33(58)45-22(13-25(38)50)32(57)44-21(12-16(3)4)30(55)42-19(8-9-24(37)49)29(54)47-27(17(5)48)34(59)60/h15-23,27,48H,6-14,36H2,1-5H3,(H2,37,49)(H2,38,50)(H,42,55)(H,43,53)(H,44,57)(H,45,58)(H,46,56)(H,47,54)(H,51,52)(H,59,60)(H4,39,40,41)/t17-,18+,19+,20+,21+,22+,23+,27+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 858.95 g/mol, XLogP of -5.55, 29 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 16665428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).