(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid

C33H50N6O10 — CID 78225326

IUPAC(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(C)=O)CC(C)C
InChIInChI=1S/C33H50N6O10/c1-18(2)9-10-24(31(47)38-25(20(5)40)15-29(43)44)37-28(42)14-23(12-19(3)4)36-32(48)27(16-30(45)46)39-33(49)26(35-21(6)41)13-22-8-7-11-34-17-22/h7-8,11,17-19,23-27H,9-10,12-16H2,1-6H3,(H,35,41)(H,36,48)(H,37,42)(H,38,47)(H,39,49)(H,43,44)(H,45,46)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyPLNOIGJLBMSPEL-IRGGMKSGSA-N
MW690.80 g/mol
LogP0.48
Rot. Bonds22

About (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid (PubChem CID 78225326) has the molecular formula C33H50N6O10 and a molecular weight of 690.80 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid
PubChem CID78225326
Molecular FormulaC33H50N6O10
Molecular Weight690.80 g/mol
Exact Mass690.36
IUPAC Name(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(C)=O)CC(C)C
InChIInChI=1S/C33H50N6O10/c1-18(2)9-10-24(31(47)38-25(20(5)40)15-29(43)44)37-28(42)14-23(12-19(3)4)36-32(48)27(16-30(45)46)39-33(49)26(35-21(6)41)13-22-8-7-11-34-17-22/h7-8,11,17-19,23-27H,9-10,12-16H2,1-6H3,(H,35,41)(H,36,48)(H,37,42)(H,38,47)(H,39,49)(H,43,44)(H,45,46)/t23-,24-,25-,26-,27-/m0/s1
InChIKeyPLNOIGJLBMSPEL-IRGGMKSGSA-N
XLogP0.48
TPSA250.06 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 50.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid (CID 78225326) is (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid is CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(C)=O)CC(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid?
The InChIKey is PLNOIGJLBMSPEL-IRGGMKSGSA-N. The full InChI is InChI=1S/C33H50N6O10/c1-18(2)9-10-24(31(47)38-25(20(5)40)15-29(43)44)37-28(42)14-23(12-19(3)4)36-32(48)27(16-30(45)46)39-33(49)26(35-21(6)41)13-22-8-7-11-34-17-22/h7-8,11,17-19,23-27H,9-10,12-16H2,1-6H3,(H,35,41)(H,36,48)(H,37,42)(H,38,47)(H,39,49)(H,43,44)(H,45,46)/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid has a molecular weight of 690.80 g/mol, XLogP of 0.48, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 78225326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).