(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide

C35H54N6O4 — CID 178047081

IUPAC(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide
SMILESCCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(C2CC2)nc1)C(C)C)C(=O)NCC(=O)C1CC1
InChIInChI=1S/C35H54N6O4/c1-5-19-41(20-6-2)21-11-10-13-29(34(44)38-24-30(42)27-15-16-27)39-35(45)32(25(3)4)40-31(43)14-9-7-8-12-26-22-36-33(37-23-26)28-17-18-28/h22-23,25,27-29,32H,5-7,9-11,13-21,24H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,32-/m0/s1
InChIKeyDCDZOAONLYVFKA-NYDCQLBNSA-N
MW622.86 g/mol
LogP3.89
Rot. Bonds21

About (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide

(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide (PubChem CID 178047081) has the molecular formula C35H54N6O4 and a molecular weight of 622.86 g/mol. Its IUPAC name is (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide
PubChem CID178047081
Molecular FormulaC35H54N6O4
Molecular Weight622.86 g/mol
Exact Mass622.42
IUPAC Name(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide
SMILESCCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(C2CC2)nc1)C(C)C)C(=O)NCC(=O)C1CC1
InChIInChI=1S/C35H54N6O4/c1-5-19-41(20-6-2)21-11-10-13-29(34(44)38-24-30(42)27-15-16-27)39-35(45)32(25(3)4)40-31(43)14-9-7-8-12-26-22-36-33(37-23-26)28-17-18-28/h22-23,25,27-29,32H,5-7,9-11,13-21,24H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,32-/m0/s1
InChIKeyDCDZOAONLYVFKA-NYDCQLBNSA-N
XLogP3.89
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.86
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide?
The IUPAC name of (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide (CID 178047081) is (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide.
What is the SMILES notation for (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide?
The canonical SMILES for (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide is CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(C2CC2)nc1)C(C)C)C(=O)NCC(=O)C1CC1.
What is the InChIKey of (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide?
The InChIKey is DCDZOAONLYVFKA-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H54N6O4/c1-5-19-41(20-6-2)21-11-10-13-29(34(44)38-24-30(42)27-15-16-27)39-35(45)32(25(3)4)40-31(43)14-9-7-8-12-26-22-36-33(37-23-26)28-17-18-28/h22-23,25,27-29,32H,5-7,9-11,13-21,24H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,32-/m0/s1.
What are the key properties of (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide?
(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide has a molecular weight of 622.86 g/mol, XLogP of 3.89, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide is sourced from PubChem (CID 178047081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).