(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid

C37H63N9O15 — CID 100992829

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CN)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C37H63N9O15/c1-16(2)28(25(50)13-38)44-32(56)21(9-11-26(51)52)41-31(55)19(7)39-34(58)24(15-48)43-37(61)30(18(5)6)45-33(57)22(10-12-27(53)54)42-36(60)29(17(3)4)46-35(59)23(14-47)40-20(8)49/h16-19,21-24,28-30,47-48H,9-15,38H2,1-8H3,(H,39,58)(H,40,49)(H,41,55)(H,42,60)(H,43,61)(H,44,56)(H,45,57)(H,46,59)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,28-,29-,30-/m0/s1
InChIKeyURUWVEOEHGOBPA-FRUCOQABSA-N
MW873.96 g/mol
LogP-4.89
Rot. Bonds28

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid (PubChem CID 100992829) has the molecular formula C37H63N9O15 and a molecular weight of 873.96 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid
PubChem CID100992829
Molecular FormulaC37H63N9O15
Molecular Weight873.96 g/mol
Exact Mass873.44
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CN)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C37H63N9O15/c1-16(2)28(25(50)13-38)44-32(56)21(9-11-26(51)52)41-31(55)19(7)39-34(58)24(15-48)43-37(61)30(18(5)6)45-33(57)22(10-12-27(53)54)42-36(60)29(17(3)4)46-35(59)23(14-47)40-20(8)49/h16-19,21-24,28-30,47-48H,9-15,38H2,1-8H3,(H,39,58)(H,40,49)(H,41,55)(H,42,60)(H,43,61)(H,44,56)(H,45,57)(H,46,59)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,28-,29-,30-/m0/s1
InChIKeyURUWVEOEHGOBPA-FRUCOQABSA-N
XLogP-4.89
TPSA390.95 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.96
LogP ≤ 5-4.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155274334
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11766362
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 18492238
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 10129632
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 11468394
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxooctanoic acid
CID 11307482
4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3,4-dioxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 156963229
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10124656
4-acetamido-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 70084299
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704813
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxodecanoic acid
CID 11273293
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10147567

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid (CID 100992829) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CN)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid?
The InChIKey is URUWVEOEHGOBPA-FRUCOQABSA-N. The full InChI is InChI=1S/C37H63N9O15/c1-16(2)28(25(50)13-38)44-32(56)21(9-11-26(51)52)41-31(55)19(7)39-34(58)24(15-48)43-37(61)30(18(5)6)45-33(57)22(10-12-27(53)54)42-36(60)29(17(3)4)46-35(59)23(14-47)40-20(8)49/h16-19,21-24,28-30,47-48H,9-15,38H2,1-8H3,(H,39,58)(H,40,49)(H,41,55)(H,42,60)(H,43,61)(H,44,56)(H,45,57)(H,46,59)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,28-,29-,30-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 873.96 g/mol, XLogP of -4.89, 28 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(3S)-1-amino-4-methyl-2-oxopentan-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 100992829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).