N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C34H51N7O6 — CID 504183

IUPACN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESC#CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIInChI=1S/C34H51N7O6/c1-7-15-37-34(47)29(42)24(9-3)38-30(43)26(19-23-13-11-10-12-14-23)40-33(46)28(22(6)8-2)41-31(44)25(18-21(4)5)39-32(45)27-20-35-16-17-36-27/h1,16-17,20-26,28H,8-15,18-19H2,2-6H3,(H,37,47)(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t22-,24-,25-,26-,28-/m0/s1
InChIKeyLFQIKGPKOCKYBC-FVCDFAAQSA-N
MW653.83 g/mol
LogP1.82
Rot. Bonds18

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 504183) has the molecular formula C34H51N7O6 and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
PubChem CID504183
Molecular FormulaC34H51N7O6
Molecular Weight653.83 g/mol
Exact Mass653.39
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESC#CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
InChIInChI=1S/C34H51N7O6/c1-7-15-37-34(47)29(42)24(9-3)38-30(43)26(19-23-13-11-10-12-14-23)40-33(46)28(22(6)8-2)41-31(44)25(18-21(4)5)39-32(45)27-20-35-16-17-36-27/h1,16-17,20-26,28H,8-15,18-19H2,2-6H3,(H,37,47)(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t22-,24-,25-,26-,28-/m0/s1
InChIKeyLFQIKGPKOCKYBC-FVCDFAAQSA-N
XLogP1.82
TPSA188.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.83
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 504183) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is C#CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The InChIKey is LFQIKGPKOCKYBC-FVCDFAAQSA-N. The full InChI is InChI=1S/C34H51N7O6/c1-7-15-37-34(47)29(42)24(9-3)38-30(43)26(19-23-13-11-10-12-14-23)40-33(46)28(22(6)8-2)41-31(44)25(18-21(4)5)39-32(45)27-20-35-16-17-36-27/h1,16-17,20-26,28H,8-15,18-19H2,2-6H3,(H,37,47)(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t22-,24-,25-,26-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide has a molecular weight of 653.83 g/mol, XLogP of 1.82, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(prop-2-ynylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 504183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).