(3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C48H78N14O14 — CID 11194052

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 11194052) has the molecular formula C48H78N14O14 and a molecular weight of 1075.24 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 11194052
• Molecular Formula: C48H78N14O14
• Molecular Weight: 1075.24 g/mol
• Exact Mass: 1074.58
• IUPAC Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C48H78N14O14/c1-24(2)36(60-45(73)37(25(3)4)59-43(71)33-17-12-20-62(33)46(74)38(26(5)63)61-39(67)28(50)15-11-19-54-48(52)53)44(72)55-29(16-9-10-18-49)40(68)56-30(22-34(51)64)41(69)57-31(23-35(65)66)42(70)58-32(47(75)76)21-27-13-7-6-8-14-27/h6-8,13-14,24-26,28-33,36-38,63H,9-12,15-23,49-50H2,1-5H3,(H2,51,64)(H,55,72)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,73)(H,61,67)(H,65,66)(H,75,76)(H4,52,53,54)/t26-,28+,29+,30+,31+,32+,33+,36+,37?,38+/m1/s1
• InChIKey: QBTRMUHALOZLHH-PRECKYMHSA-N
• XLogP: -4.75
• TPSA: 478.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.24
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 11194052) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

The InChIKey is QBTRMUHALOZLHH-PRECKYMHSA-N. The full InChI is InChI=1S/C48H78N14O14/c1-24(2)36(60-45(73)37(25(3)4)59-43(71)33-17-12-20-62(33)46(74)38(26(5)63)61-39(67)28(50)15-11-19-54-48(52)53)44(72)55-29(16-9-10-18-49)40(68)56-30(22-34(51)64)41(69)57-31(23-35(65)66)42(70)58-32(47(75)76)21-27-13-7-6-8-14-27/h6-8,13-14,24-26,28-33,36-38,63H,9-12,15-23,49-50H2,1-5H3,(H2,51,64)(H,55,72)(H,56,68)(H,57,69)(H,58,70)(H,59,71)(H,60,73)(H,61,67)(H,65,66)(H,75,76)(H4,52,53,54)/t26-,28+,29+,30+,31+,32+,33+,36+,37?,38+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 1075.24 g/mol, XLogP of -4.75, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11194052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).