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

C33H52N8O7 — CID 504189

IUPACN-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(N)=O
InChIInChI=1S/C33H52N8O7/c1-6-20(5)27(41-30(45)23(15-19(3)4)39-31(46)25-17-35-13-14-36-25)32(47)40-24(16-21-11-9-8-10-12-21)29(44)38-22(7-2)28(43)33(48)37-18-26(34)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H2,34,42)(H,37,48)(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t20-,22-,23-,24-,27-/m0/s1
InChIKeyKQALCRPMBIPVPP-DHXJALRNSA-N
MW672.83 g/mol
LogP0.67
Rot. Bonds19

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (PubChem CID 504189) has the molecular formula C33H52N8O7 and a molecular weight of 672.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
PubChem CID504189
Molecular FormulaC33H52N8O7
Molecular Weight672.83 g/mol
Exact Mass672.40
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(N)=O
InChIInChI=1S/C33H52N8O7/c1-6-20(5)27(41-30(45)23(15-19(3)4)39-31(46)25-17-35-13-14-36-25)32(47)40-24(16-21-11-9-8-10-12-21)29(44)38-22(7-2)28(43)33(48)37-18-26(34)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H2,34,42)(H,37,48)(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t20-,22-,23-,24-,27-/m0/s1
InChIKeyKQALCRPMBIPVPP-DHXJALRNSA-N
XLogP0.67
TPSA231.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide (CID 504189) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide is CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCC(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide?
The InChIKey is KQALCRPMBIPVPP-DHXJALRNSA-N. The full InChI is InChI=1S/C33H52N8O7/c1-6-20(5)27(41-30(45)23(15-19(3)4)39-31(46)25-17-35-13-14-36-25)32(47)40-24(16-21-11-9-8-10-12-21)29(44)38-22(7-2)28(43)33(48)37-18-26(34)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H2,34,42)(H,37,48)(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t20-,22-,23-,24-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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 672.83 g/mol, XLogP of 0.67, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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 504189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).