(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C32H57N13O12 — CID 25184189

IUPAC(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C32H57N13O12/c1-5-13(2)23(29(54)43-19(31(56)57)12-22(36)49)44-27(52)17(7-6-10-39-32(37)38)41-30(55)24(15(4)46)45-25(50)14(3)40-28(53)18(11-21(35)48)42-26(51)16(33)8-9-20(34)47/h13-19,23-24,46H,5-12,33H2,1-4H3,(H2,34,47)(H2,35,48)(H2,36,49)(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,52)(H,45,50)(H,56,57)(H4,37,38,39)/t13-,14-,15+,16-,17-,18-,19-,23-,24-/m0/s1
InChIKeyHTKFSFFVMXQRMT-UAXLOTRFSA-N
MW815.89 g/mol
LogP-7.18
Rot. Bonds27

About (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 25184189) has the molecular formula C32H57N13O12 and a molecular weight of 815.89 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID25184189
Molecular FormulaC32H57N13O12
Molecular Weight815.89 g/mol
Exact Mass815.42
IUPAC Name(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C32H57N13O12/c1-5-13(2)23(29(54)43-19(31(56)57)12-22(36)49)44-27(52)17(7-6-10-39-32(37)38)41-30(55)24(15(4)46)45-25(50)14(3)40-28(53)18(11-21(35)48)42-26(51)16(33)8-9-20(34)47/h13-19,23-24,46H,5-12,33H2,1-4H3,(H2,34,47)(H2,35,48)(H2,36,49)(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,52)(H,45,50)(H,56,57)(H4,37,38,39)/t13-,14-,15+,16-,17-,18-,19-,23-,24-/m0/s1
InChIKeyHTKFSFFVMXQRMT-UAXLOTRFSA-N
XLogP-7.18
TPSA451.82 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 5-7.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

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'}

Analyze (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22701290
(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102208944
4-amino-2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22650492
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 22701288
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 10169710
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 51353371
2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18241489
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18244118
4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18241891
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 5496834
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18302894
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylbutanoic acid
CID 18480396

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 25184189) is (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is HTKFSFFVMXQRMT-UAXLOTRFSA-N. The full InChI is InChI=1S/C32H57N13O12/c1-5-13(2)23(29(54)43-19(31(56)57)12-22(36)49)44-27(52)17(7-6-10-39-32(37)38)41-30(55)24(15(4)46)45-25(50)14(3)40-28(53)18(11-21(35)48)42-26(51)16(33)8-9-20(34)47/h13-19,23-24,46H,5-12,33H2,1-4H3,(H2,34,47)(H2,35,48)(H2,36,49)(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,52)(H,45,50)(H,56,57)(H4,37,38,39)/t13-,14-,15+,16-,17-,18-,19-,23-,24-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 815.89 g/mol, XLogP of -7.18, 27 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25184189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).