(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide

C80H108Cl2N16O12 — CID 159163821

IUPAC(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2ccccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2ccccc2[nH]1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C40H55ClN8O6.C40H53ClN8O6/c2*1-5-11-29(33(50)37(53)43-25-17-18-25)44-35(51)30-20-26(55-31-19-16-24(41)21-42-31)22-49(30)38(54)34(40(2,3)4)48-36(52)32(23-12-7-6-8-13-23)47-39-45-27-14-9-10-15-28(27)46-39/h9-10,14-16,19,21,23,25-26,29-30,32-34,50H,5-8,11-13,17-18,20,22H2,1-4H3,(H,43,53)(H,44,51)(H,48,52)(H2,45,46,47);9-10,14-16,19,21,23,25-26,29-30,32,34H,5-8,11-13,17-18,20,22H2,1-4H3,(H,43,53)(H,44,51)(H,48,52)(H2,45,46,47)/t26-,29+,30+,32+,33?,34-;26-,29+,30+,32+,34-/m11/s1
InChIKeyKKVAIGCBAWRWGV-YEINUSGTSA-N
MW1556.75 g/mol
LogP9.16
Rot. Bonds30

About (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 159163821) has the molecular formula C80H108Cl2N16O12 and a molecular weight of 1556.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID159163821
Molecular FormulaC80H108Cl2N16O12
Molecular Weight1556.75 g/mol
Exact Mass1554.77
IUPAC Name(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2ccccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2ccccc2[nH]1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
InChIInChI=1S/C40H55ClN8O6.C40H53ClN8O6/c2*1-5-11-29(33(50)37(53)43-25-17-18-25)44-35(51)30-20-26(55-31-19-16-24(41)21-42-31)22-49(30)38(54)34(40(2,3)4)48-36(52)32(23-12-7-6-8-13-23)47-39-45-27-14-9-10-15-28(27)46-39/h9-10,14-16,19,21,23,25-26,29-30,32-34,50H,5-8,11-13,17-18,20,22H2,1-4H3,(H,43,53)(H,44,51)(H,48,52)(H2,45,46,47);9-10,14-16,19,21,23,25-26,29-30,32,34H,5-8,11-13,17-18,20,22H2,1-4H3,(H,43,53)(H,44,51)(H,48,52)(H2,45,46,47)/t26-,29+,30+,32+,33?,34-;26-,29+,30+,32+,34-/m11/s1
InChIKeyKKVAIGCBAWRWGV-YEINUSGTSA-N
XLogP9.16
TPSA378.18 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.75
LogP ≤ 59.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4R)-1-[2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 70309532
N'-[(1S)-2-[[(2S)-1-[(4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-cyclopropyloxamide
CID 11274277
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 59024710
(2R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2R)-2-[[(2S)-2-cyclohexyl-2-[(1-methylpiperidin-4-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 24771890
methyl N-[(2S)-1-[[(1S)-2-[[(2S)-1-[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 59716961
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 59024726
N-[(1S)-2-[[(2S)-1-[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(3R)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 11354717
N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 67189206
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 118074966
N-[1-cyclohexyl-2-[[1-[(4S)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 89470524
N-[1-cyclohexyl-2-[[1-[(2S,4R)-2-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 11479856
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-quinazolin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1H-imidazole-2-carboxamide
CID 11764189

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 159163821) is (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2ccccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@@H](NC(=O)[C@@H](Nc1nc2ccccc2[nH]1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is KKVAIGCBAWRWGV-YEINUSGTSA-N. The full InChI is InChI=1S/C40H55ClN8O6.C40H53ClN8O6/c2*1-5-11-29(33(50)37(53)43-25-17-18-25)44-35(51)30-20-26(55-31-19-16-24(41)21-42-31)22-49(30)38(54)34(40(2,3)4)48-36(52)32(23-12-7-6-8-13-23)47-39-45-27-14-9-10-15-28(27)46-39/h9-10,14-16,19,21,23,25-26,29-30,32-34,50H,5-8,11-13,17-18,20,22H2,1-4H3,(H,43,53)(H,44,51)(H,48,52)(H2,45,46,47);9-10,14-16,19,21,23,25-26,29-30,32,34H,5-8,11-13,17-18,20,22H2,1-4H3,(H,43,53)(H,44,51)(H,48,52)(H2,45,46,47)/t26-,29+,30+,32+,33?,34-;26-,29+,30+,32+,34-/m11/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 1556.75 g/mol, XLogP of 9.16, 30 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[[(2S)-2-(1H-benzimidazol-2-ylamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159163821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).