N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide

C33H53N7O6 — CID 504182

IUPACN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCCNC(=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/C33H53N7O6/c1-7-21(6)27(40-30(43)24(17-20(4)5)38-31(44)26-19-34-15-16-36-26)32(45)39-25(18-22-13-11-10-12-14-22)29(42)37-23(8-2)28(41)33(46)35-9-3/h15-16,19-25,27H,7-14,17-18H2,1-6H3,(H,35,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t21-,23-,24-,25-,27-/m0/s1
InChIKeyRZYBXUUTYMJWEC-IYBBNNOUSA-N
MW643.83 g/mol
LogP2.21
Rot. Bonds18

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-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-(ethylamino)-1,2-dioxopentan-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 504182) has the molecular formula C33H53N7O6 and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-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-(ethylamino)-1,2-dioxopentan-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 CID504182
Molecular FormulaC33H53N7O6
Molecular Weight643.83 g/mol
Exact Mass643.41
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCCNC(=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/C33H53N7O6/c1-7-21(6)27(40-30(43)24(17-20(4)5)38-31(44)26-19-34-15-16-36-26)32(45)39-25(18-22-13-11-10-12-14-22)29(42)37-23(8-2)28(41)33(46)35-9-3/h15-16,19-25,27H,7-14,17-18H2,1-6H3,(H,35,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t21-,23-,24-,25-,27-/m0/s1
InChIKeyRZYBXUUTYMJWEC-IYBBNNOUSA-N
XLogP2.21
TPSA188.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide with MolForge

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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-(ethylamino)-1,2-dioxopentan-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-(ethylamino)-1,2-dioxopentan-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 504182) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-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-(ethylamino)-1,2-dioxopentan-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-(ethylamino)-1,2-dioxopentan-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 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-(ethylamino)-1,2-dioxopentan-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 RZYBXUUTYMJWEC-IYBBNNOUSA-N. The full InChI is InChI=1S/C33H53N7O6/c1-7-21(6)27(40-30(43)24(17-20(4)5)38-31(44)26-19-34-15-16-36-26)32(45)39-25(18-22-13-11-10-12-14-22)29(42)37-23(8-2)28(41)33(46)35-9-3/h15-16,19-25,27H,7-14,17-18H2,1-6H3,(H,35,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t21-,23-,24-,25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-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-(ethylamino)-1,2-dioxopentan-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 643.83 g/mol, XLogP of 2.21, 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-(ethylamino)-1,2-dioxopentan-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 504182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).