(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C27H46N6O9 — CID 515252

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)NC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C27H46N6O9/c1-14(2)11-19(26(40)41)31-24(38)18(13-21(35)36)29-23(37)17(12-20(34)33-9-7-8-10-33)30-25(39)22(15(3)4)32-27(42)28-16(5)6/h14-19,22H,7-13H2,1-6H3,(H,29,37)(H,30,39)(H,31,38)(H,35,36)(H,40,41)(H2,28,32,42)/t17-,18-,19-,22-/m0/s1
InChIKeySENHIAHLPVAMCW-OZIGNCPNSA-N
MW598.70 g/mol
LogP-0.21
Rot. Bonds16

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 515252) has the molecular formula C27H46N6O9 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID515252
Molecular FormulaC27H46N6O9
Molecular Weight598.70 g/mol
Exact Mass598.33
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)NC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C27H46N6O9/c1-14(2)11-19(26(40)41)31-24(38)18(13-21(35)36)29-23(37)17(12-20(34)33-9-7-8-10-33)30-25(39)22(15(3)4)32-27(42)28-16(5)6/h14-19,22H,7-13H2,1-6H3,(H,29,37)(H,30,39)(H,31,38)(H,35,36)(H,40,41)(H2,28,32,42)/t17-,18-,19-,22-/m0/s1
InChIKeySENHIAHLPVAMCW-OZIGNCPNSA-N
XLogP-0.21
TPSA223.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 5-0.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-[(S)-3-Carboxy-2-((S)-2-{(S)-2-[3-(1-ethyl-propyl)-ureido]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4,4-dimethyl-pentanoic acid
CID 515277
(2S)-2-[[(2S)-3-carboxy-2-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 10504583
GLPDGG peptide
CID 44452237
2-(3-Carboxy-2-{2-[2-(2-ethyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 512989
2-(2-{2-[2-(2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-3-carboxy-propionylamino)-4-methyl-pentanoic acid
CID 512990
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-3-methyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515251
2-[3-Carboxy-2-(2-{3-methyl-2-[3-(1-propyl-butyl)-ureido]-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515254
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515255
2-(3-Carboxy-2-{2-[2-(3-ethyl-pentanoylamino)-3,3-dimethyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 515256
2-(3-Carboxy-2-{2-[2-(1-ethyl-propoxycarbonylamino)-3,3-dimethyl-butyrylamino]-4-oxo-4-pyrrolidin-1-yl-butyrylamino}-propionylamino)-4-methyl-pentanoic acid
CID 515257
2-[3-Carboxy-2-(2-{2-[(1-ethyl-propylcarbamoyl)-methyl]-3,3-dimethyl-butyrylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515258
2-[3-Carboxy-2-(2-{2-[3-(1-ethyl-propyl)-ureido]-acetylamino}-4-oxo-4-pyrrolidin-1-yl-butyrylamino)-propionylamino]-4-methyl-pentanoic acid
CID 515259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 515252) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)NC(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SENHIAHLPVAMCW-OZIGNCPNSA-N. The full InChI is InChI=1S/C27H46N6O9/c1-14(2)11-19(26(40)41)31-24(38)18(13-21(35)36)29-23(37)17(12-20(34)33-9-7-8-10-33)30-25(39)22(15(3)4)32-27(42)28-16(5)6/h14-19,22H,7-13H2,1-6H3,(H,29,37)(H,30,39)(H,31,38)(H,35,36)(H,40,41)(H2,28,32,42)/t17-,18-,19-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 598.70 g/mol, XLogP of -0.21, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 515252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).