(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C29H51N11O12 — CID 56947943

IUPAC(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C29H51N11O12/c30-8-2-1-5-15(36-25(48)18(13-41)38-24(47)17(11-22(44)45)35-21(43)12-31)23(46)37-16(6-3-9-34-29(32)33)27(50)40-10-4-7-20(40)26(49)39-19(14-42)28(51)52/h15-20,41-42H,1-14,30-31H2,(H,35,43)(H,36,48)(H,37,46)(H,38,47)(H,39,49)(H,44,45)(H,51,52)(H4,32,33,34)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyHTZRYESFAKFVGH-RABCQHRBSA-N
MW745.79 g/mol
LogP-6.91
Rot. Bonds24

About (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 56947943) has the molecular formula C29H51N11O12 and a molecular weight of 745.79 g/mol. Its IUPAC name is (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID56947943
Molecular FormulaC29H51N11O12
Molecular Weight745.79 g/mol
Exact Mass745.37
IUPAC Name(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C29H51N11O12/c30-8-2-1-5-15(36-25(48)18(13-41)38-24(47)17(11-22(44)45)35-21(43)12-31)23(46)37-16(6-3-9-34-29(32)33)27(50)40-10-4-7-20(40)26(49)39-19(14-42)28(51)52/h15-20,41-42H,1-14,30-31H2,(H,35,43)(H,36,48)(H,37,46)(H,38,47)(H,39,49)(H,44,45)(H,51,52)(H4,32,33,34)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyHTZRYESFAKFVGH-RABCQHRBSA-N
XLogP-6.91
TPSA397.31 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.79
LogP ≤ 5-6.91
H-Bond Donors ≤ 513
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 (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 44820221
(3S)-3-amino-4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 11657929
2-[[1-[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18245176
(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 25086576
3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[(2S)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175361546
(3S)-3-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10078371
2-[[1-[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18485422
2-[[3-carboxy-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307910
2-[[6-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252310
(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 25270514
2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18302992
6-amino-2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 22698209

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 56947943) is (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HTZRYESFAKFVGH-RABCQHRBSA-N. The full InChI is InChI=1S/C29H51N11O12/c30-8-2-1-5-15(36-25(48)18(13-41)38-24(47)17(11-22(44)45)35-21(43)12-31)23(46)37-16(6-3-9-34-29(32)33)27(50)40-10-4-7-20(40)26(49)39-19(14-42)28(51)52/h15-20,41-42H,1-14,30-31H2,(H,35,43)(H,36,48)(H,37,46)(H,38,47)(H,39,49)(H,44,45)(H,51,52)(H4,32,33,34)/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 745.79 g/mol, XLogP of -6.91, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-aminoacetyl)amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 56947943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).