(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide

C29H51N11O4 — CID 45486345

About (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide

(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 45486345) has the molecular formula C29H51N11O4 and a molecular weight of 617.80 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
• PubChem CID: 45486345
• Molecular Formula: C29H51N11O4
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.41
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCN
• InChI: InChI=1S/C29H51N11O4/c1-19(2)24(27(44)39-21(12-8-16-36-28(31)32)25(42)35-15-7-6-14-30)40-26(43)22(13-9-17-37-29(33)34)38-23(41)18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24H,6-9,12-18,30H2,1-2H3,(H,35,42)(H,38,41)(H,39,44)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t21-,22-,24-/m0/s1
• InChIKey: GOBZBRHTIVPDON-FIXSFTCYSA-N
• XLogP: -1.70
• TPSA: 271.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide (CID 45486345) is (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCN.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?

The InChIKey is GOBZBRHTIVPDON-FIXSFTCYSA-N. The full InChI is InChI=1S/C29H51N11O4/c1-19(2)24(27(44)39-21(12-8-16-36-28(31)32)25(42)35-15-7-6-14-30)40-26(43)22(13-9-17-37-29(33)34)38-23(41)18-20-10-4-3-5-11-20/h3-5,10-11,19,21-22,24H,6-9,12-18,30H2,1-2H3,(H,35,42)(H,38,41)(H,39,44)(H,40,43)(H4,31,32,36)(H4,33,34,37)/t21-,22-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?

(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 617.80 g/mol, XLogP of -1.70, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 45486345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).