(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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C37H61N7O12 — CID 166635417

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]-4-hydroxypyrrolidine-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)N1CC(O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C37H61N7O12/c1-19(2)13-27(36(54)44-18-23(46)16-29(44)35(53)43-28(37(55)56)14-20(3)4)42-34(52)26(17-31(48)49)41-33(51)25(15-22-9-7-6-8-10-22)40-32(50)24(39-21(5)45)11-12-30(38)47/h19-20,22-29,46H,6-18H2,1-5H3,(H2,38,47)(H,39,45)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,55,56)/t23?,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyZQGSAYAUCOVLGP-SPJDVAIVSA-N
MW795.93 g/mol
LogP-0.72
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]-4-hydroxypyrrolidine-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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 166635417) has the molecular formula C37H61N7O12 and a molecular weight of 795.93 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]-4-hydroxypyrrolidine-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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID166635417
Molecular FormulaC37H61N7O12
Molecular Weight795.93 g/mol
Exact Mass795.44
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]-4-hydroxypyrrolidine-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)N1CC(O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C37H61N7O12/c1-19(2)13-27(36(54)44-18-23(46)16-29(44)35(53)43-28(37(55)56)14-20(3)4)42-34(52)26(17-31(48)49)41-33(51)25(15-22-9-7-6-8-10-22)40-32(50)24(39-21(5)45)11-12-30(38)47/h19-20,22-29,46H,6-18H2,1-5H3,(H2,38,47)(H,39,45)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,55,56)/t23?,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyZQGSAYAUCOVLGP-SPJDVAIVSA-N
XLogP-0.72
TPSA303.73 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 5-0.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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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]-4-hydroxypyrrolidine-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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 166635417) 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]-4-hydroxypyrrolidine-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]-4-hydroxypyrrolidine-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]-4-hydroxypyrrolidine-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)N1CC(O)C[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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is ZQGSAYAUCOVLGP-SPJDVAIVSA-N. The full InChI is InChI=1S/C37H61N7O12/c1-19(2)13-27(36(54)44-18-23(46)16-29(44)35(53)43-28(37(55)56)14-20(3)4)42-34(52)26(17-31(48)49)41-33(51)25(15-22-9-7-6-8-10-22)40-32(50)24(39-21(5)45)11-12-30(38)47/h19-20,22-29,46H,6-18H2,1-5H3,(H2,38,47)(H,39,45)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,55,56)/t23?,24-,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]-4-hydroxypyrrolidine-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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 795.93 g/mol, XLogP of -0.72, 22 rotatable bonds, 9 hydrogen bond donors, and 10 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]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166635417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).