(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C28H43N9O15 — CID 46176538

IUPAC(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C28H43N9O15/c1-12(23(46)34-14(8-22(44)45)25(48)35-15(28(51)52)7-18(30)39)33-26(49)16(11-38)36-27(50)17-3-2-6-37(17)20(41)10-31-19(40)9-32-24(47)13(29)4-5-21(42)43/h12-17,38H,2-11,29H2,1H3,(H2,30,39)(H,31,40)(H,32,47)(H,33,49)(H,34,46)(H,35,48)(H,36,50)(H,42,43)(H,44,45)(H,51,52)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyNBIWIOGZZSSFJR-UYLCUJDWSA-N
MW745.70 g/mol
LogP-7.21
Rot. Bonds22

About (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 46176538) has the molecular formula C28H43N9O15 and a molecular weight of 745.70 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID46176538
Molecular FormulaC28H43N9O15
Molecular Weight745.70 g/mol
Exact Mass745.29
IUPAC Name(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C28H43N9O15/c1-12(23(46)34-14(8-22(44)45)25(48)35-15(28(51)52)7-18(30)39)33-26(49)16(11-38)36-27(50)17-3-2-6-37(17)20(41)10-31-19(40)9-32-24(47)13(29)4-5-21(42)43/h12-17,38H,2-11,29H2,1H3,(H2,30,39)(H,31,40)(H,32,47)(H,33,49)(H,34,46)(H,35,48)(H,36,50)(H,42,43)(H,44,45)(H,51,52)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyNBIWIOGZZSSFJR-UYLCUJDWSA-N
XLogP-7.21
TPSA396.15 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.70
LogP ≤ 5-7.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175834003
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 175759885
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-5-amino-1-[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11411075
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10167990
4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698578
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18313319
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 25215951
(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 25215711
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262749
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18748177

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 46176538) is (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is NBIWIOGZZSSFJR-UYLCUJDWSA-N. The full InChI is InChI=1S/C28H43N9O15/c1-12(23(46)34-14(8-22(44)45)25(48)35-15(28(51)52)7-18(30)39)33-26(49)16(11-38)36-27(50)17-3-2-6-37(17)20(41)10-31-19(40)9-32-24(47)13(29)4-5-21(42)43/h12-17,38H,2-11,29H2,1H3,(H2,30,39)(H,31,40)(H,32,47)(H,33,49)(H,34,46)(H,35,48)(H,36,50)(H,42,43)(H,44,45)(H,51,52)/t12-,13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 745.70 g/mol, XLogP of -7.21, 22 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46176538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).