(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid

C32H44N10O12 — CID 101114831

About (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 101114831) has the molecular formula C32H44N10O12 and a molecular weight of 760.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 101114831
• Molecular Formula: C32H44N10O12
• Molecular Weight: 760.76 g/mol
• Exact Mass: 760.31
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: NCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C32H44N10O12/c33-13-26(48)39-18(8-15-3-5-21(43)23(45)10-15)29(51)41-17(2-1-7-37-32(35)36)28(50)38-14-27(49)40-19(12-25(34)47)30(52)42-20(31(53)54)9-16-4-6-22(44)24(46)11-16/h3-6,10-11,17-20,43-46H,1-2,7-9,12-14,33H2,(H2,34,47)(H,38,50)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,53,54)(H4,35,36,37)/t17-,18-,19-,20-/m0/s1
• InChIKey: FUUJXHCTLGZTER-MUGJNUQGSA-N
• XLogP: -4.68
• TPSA: 397.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.76
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 101114831) is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid is NCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is FUUJXHCTLGZTER-MUGJNUQGSA-N. The full InChI is InChI=1S/C32H44N10O12/c33-13-26(48)39-18(8-15-3-5-21(43)23(45)10-15)29(51)41-17(2-1-7-37-32(35)36)28(50)38-14-27(49)40-19(12-25(34)47)30(52)42-20(31(53)54)9-16-4-6-22(44)24(46)11-16/h3-6,10-11,17-20,43-46H,1-2,7-9,12-14,33H2,(H2,34,47)(H,38,50)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,53,54)(H4,35,36,37)/t17-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 760.76 g/mol, XLogP of -4.68, 21 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3,4-dihydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 101114831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).