(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide

C28H51N11O8 — CID 175731857

About (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide

(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide (PubChem CID 175731857) has the molecular formula C28H51N11O8 and a molecular weight of 669.79 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
• PubChem CID: 175731857
• Molecular Formula: C28H51N11O8
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.39
• IUPAC Name: (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C28H51N11O8/c1-13(2)11-17(36-23(43)14(3)29)24(44)35-16(7-5-9-34-28(32)33)27(47)39-10-6-8-19(39)26(46)37-18(12-20(30)41)25(45)38-21(15(4)40)22(31)42/h13-19,21,40H,5-12,29H2,1-4H3,(H2,30,41)(H2,31,42)(H,35,44)(H,36,43)(H,37,46)(H,38,45)(H4,32,33,34)/t14-,15+,16-,17-,18-,19-,21-/m0/s1
• InChIKey: HUZQSWVCNSZVON-UXTFNJHJSA-N
• XLogP: -4.89
• TPSA: 333.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide (CID 175731857) is (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide is CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

The InChIKey is HUZQSWVCNSZVON-UXTFNJHJSA-N. The full InChI is InChI=1S/C28H51N11O8/c1-13(2)11-17(36-23(43)14(3)29)24(44)35-16(7-5-9-34-28(32)33)27(47)39-10-6-8-19(39)26(46)37-18(12-20(30)41)25(45)38-21(15(4)40)22(31)42/h13-19,21,40H,5-12,29H2,1-4H3,(H2,30,41)(H2,31,42)(H,35,44)(H,36,43)(H,37,46)(H,38,45)(H4,32,33,34)/t14-,15+,16-,17-,18-,19-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

(2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide has a molecular weight of 669.79 g/mol, XLogP of -4.89, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide is sourced from PubChem (CID 175731857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).