(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C37H61N7O11 — CID 166628602

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C37H61N7O11/c1-20(2)16-27(36(53)44-15-9-12-29(44)35(52)43-28(37(54)55)17-21(3)4)42-34(51)26(19-31(47)48)41-33(50)25(18-23-10-7-6-8-11-23)40-32(49)24(39-22(5)45)13-14-30(38)46/h20-21,23-29H,6-19H2,1-5H3,(H2,38,46)(H,39,45)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,47,48)(H,54,55)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyFJXUATDNLMGEAS-AQRCPPRCSA-N
MW779.93 g/mol
LogP0.31
Rot. Bonds22

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 166628602) has the molecular formula C37H61N7O11 and a molecular weight of 779.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID166628602
Molecular FormulaC37H61N7O11
Molecular Weight779.93 g/mol
Exact Mass779.44
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C37H61N7O11/c1-20(2)16-27(36(53)44-15-9-12-29(44)35(52)43-28(37(54)55)17-21(3)4)42-34(51)26(19-31(47)48)41-33(50)25(18-23-10-7-6-8-11-23)40-32(49)24(39-22(5)45)13-14-30(38)46/h20-21,23-29H,6-19H2,1-5H3,(H2,38,46)(H,39,45)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,47,48)(H,54,55)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyFJXUATDNLMGEAS-AQRCPPRCSA-N
XLogP0.31
TPSA283.50 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 50.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Rgd-039
CID 9984308
Ac-Gln-Cha-Asp-Leu-Oic-Leu-OH
CID 162368834
AcAsp-D-Gla-Leu-Ile-Cha-Cys
CID 5742851
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-pyrrolidine-2-carbonyl}-amino)-2-oxo-heptanoic acid
CID 10885344
(R)-2-((S)-3-Carboxy-2-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-propionylamino)-3-methyl-butyric acid
CID 10555310
(S)-2-((S)-3-Carboxy-2-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-propionylamino)-hexanoic acid
CID 10603619
2-cyclohexyl-N-[N-[N-(4-(piperidin-4-yl)butanoyl)-N-ethylglycyl]aspartyl]-ethylamine
CID 10698729
(S)-2-((S)-3-Carboxy-2-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-propionylamino)-4,4-dimethyl-pentanoic acid
CID 10793849
(S)-2-((S)-3-Carboxy-2-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-propionylamino)-3-methyl-butyric acid
CID 10817117
(S)-2-((S)-3-Carboxy-2-{2-[ethyl-(5-piperidin-4-yl-pentanoyl)-amino]-acetylamino}-propionylamino)-3-methyl-butyric acid
CID 15547267
(S)-N-((R)-1-Carbamoyl-2-cyclohexyl-ethyl)-3-{2-[ethyl-(4-piperidin-4-yl-butyryl)-amino]-acetylamino}-succinamic acid
CID 44462165
Ac-Gln-Cha-Asp-Leu-Sar-Leu-OH
CID 166630357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 166628602) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is FJXUATDNLMGEAS-AQRCPPRCSA-N. The full InChI is InChI=1S/C37H61N7O11/c1-20(2)16-27(36(53)44-15-9-12-29(44)35(52)43-28(37(54)55)17-21(3)4)42-34(51)26(19-31(47)48)41-33(50)25(18-23-10-7-6-8-11-23)40-32(49)24(39-22(5)45)13-14-30(38)46/h20-21,23-29H,6-19H2,1-5H3,(H2,38,46)(H,39,45)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,47,48)(H,54,55)/t24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 779.93 g/mol, XLogP of 0.31, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166628602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).