(3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

C37H64N12O14 — CID 175884357

About (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 175884357) has the molecular formula C37H64N12O14 and a molecular weight of 900.99 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• PubChem CID: 175884357
• Molecular Formula: C37H64N12O14
• Molecular Weight: 900.99 g/mol
• Exact Mass: 900.47
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C37H64N12O14/c1-16(2)26(47-34(60)28(18(5)51)48-33(59)27(17(3)4)46-29(55)19(38)8-6-12-42-37(40)41)32(58)43-20(10-11-24(39)52)35(61)49-13-7-9-23(49)31(57)44-21(14-25(53)54)30(56)45-22(15-50)36(62)63/h16-23,26-28,50-51H,6-15,38H2,1-5H3,(H2,39,52)(H,43,58)(H,44,57)(H,45,56)(H,46,55)(H,47,60)(H,48,59)(H,53,54)(H,62,63)(H4,40,41,42)/t18-,19+,20+,21+,22+,23+,26+,27+,28+/m1/s1
• InChIKey: UHZFENXZUATDQO-SPLKXCISSA-N
• XLogP: -6.22
• TPSA: 443.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.99
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	14
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 (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 175884357) is (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

The InChIKey is UHZFENXZUATDQO-SPLKXCISSA-N. The full InChI is InChI=1S/C37H64N12O14/c1-16(2)26(47-34(60)28(18(5)51)48-33(59)27(17(3)4)46-29(55)19(38)8-6-12-42-37(40)41)32(58)43-20(10-11-24(39)52)35(61)49-13-7-9-23(49)31(57)44-21(14-25(53)54)30(56)45-22(15-50)36(62)63/h16-23,26-28,50-51H,6-15,38H2,1-5H3,(H2,39,52)(H,43,58)(H,44,57)(H,45,56)(H,46,55)(H,47,60)(H,48,59)(H,53,54)(H,62,63)(H4,40,41,42)/t18-,19+,20+,21+,22+,23+,26+,27+,28+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 900.99 g/mol, XLogP of -6.22, 27 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175884357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).