N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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

C45H57Cl2N9O12S — CID 11981409

IUPACN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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
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(=O)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C45H57Cl2N9O12S/c1-6-26(5)38(54-42(60)34(19-25(3)4)52-43(61)36-23-48-17-18-49-36)44(62)53-35(20-27-11-9-8-10-12-27)41(59)51-33(7-2)39(58)45(63)50-24-37(57)55-69(66,67)30-21-31(46)40(32(47)22-30)68-29-15-13-28(14-16-29)56(64)65/h13-18,21-23,25-27,33-35,38H,6-12,19-20,24H2,1-5H3,(H,50,63)(H,51,59)(H,52,61)(H,53,62)(H,54,60)(H,55,57)/t26-,33-,34-,35-,38-/m0/s1
InChIKeyJVYDBEGHXDUKFY-STAFUDIUSA-N
MW1018.97 g/mol
LogP4.70
Rot. Bonds24

About N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 11981409) has the molecular formula C45H57Cl2N9O12S and a molecular weight of 1018.97 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 CID11981409
Molecular FormulaC45H57Cl2N9O12S
Molecular Weight1018.97 g/mol
Exact Mass1017.32
IUPAC NameN-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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
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(=O)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C45H57Cl2N9O12S/c1-6-26(5)38(54-42(60)34(19-25(3)4)52-43(61)36-23-48-17-18-49-36)44(62)53-35(20-27-11-9-8-10-12-27)41(59)51-33(7-2)39(58)45(63)50-24-37(57)55-69(66,67)30-21-31(46)40(32(47)22-30)68-29-15-13-28(14-16-29)56(64)65/h13-18,21-23,25-27,33-35,38H,6-12,19-20,24H2,1-5H3,(H,50,63)(H,51,59)(H,52,61)(H,53,62)(H,54,60)(H,55,57)/t26-,33-,34-,35-,38-/m0/s1
InChIKeyJVYDBEGHXDUKFY-STAFUDIUSA-N
XLogP4.70
TPSA303.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.97
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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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Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[(4-phenylphenyl)sulfonylamino]ethyl]amino]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 10191251
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-[[2-(benzylsulfonylamino)-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 10147427
N-[1-[[1-[[1-[[1-[[2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-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 10148261
N-[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-4,5-dioxohexan-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 59911823
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1-[[2-[[5-(hexanoylamino)-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-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 6482432
N-[1-[[1-[[1-[[1-[[2-[[5-[(4-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-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 10306862
N-[2-[[3-chloro-5-(hexanoylsulfamoyl)phenyl]sulfonylamino]-1-[[1-[[3-cyclohexyl-1-[[5,5-difluoro-1,2-dioxo-1-(2-oxoethylamino)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 90798478
N-[1-[[1-[[3-cyclohexyl-1-[[1,2-dioxo-1-(2-oxoethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-[[4-(3,5-dichlorophenyl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 91081975
N-[(2S)-2-amino-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1,2-dioxo-1-(2-oxoethylamino)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 91398343
2-[[(3S)-3-aminopentanoyl]-[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxoacetic acid
CID 23517307
N-[1-[[1-[2-[[1-[[2-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]sulfonylamino]-2-oxoethyl]amino]-5,5-difluoro-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
CID 23501080
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 506742

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 11981409) is N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 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(=O)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 JVYDBEGHXDUKFY-STAFUDIUSA-N. The full InChI is InChI=1S/C45H57Cl2N9O12S/c1-6-26(5)38(54-42(60)34(19-25(3)4)52-43(61)36-23-48-17-18-49-36)44(62)53-35(20-27-11-9-8-10-12-27)41(59)51-33(7-2)39(58)45(63)50-24-37(57)55-69(66,67)30-21-31(46)40(32(47)22-30)68-29-15-13-28(14-16-29)56(64)65/h13-18,21-23,25-27,33-35,38H,6-12,19-20,24H2,1-5H3,(H,50,63)(H,51,59)(H,52,61)(H,53,62)(H,54,60)(H,55,57)/t26-,33-,34-,35-,38-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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-[[2-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 1018.97 g/mol, XLogP of 4.70, 24 rotatable bonds, 6 hydrogen bond donors, and 14 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-[[3,5-dichloro-4-(4-nitrophenoxy)phenyl]sulfonylamino]-2-oxoethyl]amino]-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 11981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).