2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid

C43H61N7O13 — CID 153353283

IUPAC2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C43H61N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)29-21-26(50(61)62)19-20-28(29)42(59)60)41(58)49-23-27(51)22-31(49)39(56)47-34(25-15-9-6-10-16-25)40(57)46-33(36(44)53)24-13-7-5-8-14-24/h12,18-21,24-25,27,30-31,33-35,51H,5-11,13-17,22-23H2,1-4H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,59,60)/b18-12+/t27-,30+,31+,33+,34+,35-/m1/s1
InChIKeyWYMLIRAIPXONOR-CMEKMQEMSA-N
MW884.00 g/mol
LogP2.01
Rot. Bonds18

About 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid

2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 153353283) has the molecular formula C43H61N7O13 and a molecular weight of 884.00 g/mol. Its IUPAC name is 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
PubChem CID153353283
Molecular FormulaC43H61N7O13
Molecular Weight884.00 g/mol
Exact Mass883.43
IUPAC Name2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C43H61N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)29-21-26(50(61)62)19-20-28(29)42(59)60)41(58)49-23-27(51)22-31(49)39(56)47-34(25-15-9-6-10-16-25)40(57)46-33(36(44)53)24-13-7-5-8-14-24/h12,18-21,24-25,27,30-31,33-35,51H,5-11,13-17,22-23H2,1-4H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,59,60)/b18-12+/t27-,30+,31+,33+,34+,35-/m1/s1
InChIKeyWYMLIRAIPXONOR-CMEKMQEMSA-N
XLogP2.01
TPSA306.77 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.00
LogP ≤ 52.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid with MolForge

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Related Compounds

2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 149388744
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353291
2-[[(E,2S)-1-[[(2S)-1-[(2S,4S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353319
3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 146197095
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(E,2S)-2-[(3-carboxy-5-nitrobenzoyl)amino]-7-methoxy-7-oxohept-5-enoyl]amino]-3,3-dimethylbutanoyl]-4-methylidenepyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 146197594
3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 146197601
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 147881890
2-[[(E,2S)-1-[[(2S)-1-[(3S)-3-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]morpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 148396705
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]azetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353242
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353261
2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353292
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 153353299

Frequently Asked Questions

What is the IUPAC name of 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 153353283) is 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is COC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?
The InChIKey is WYMLIRAIPXONOR-CMEKMQEMSA-N. The full InChI is InChI=1S/C43H61N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)29-21-26(50(61)62)19-20-28(29)42(59)60)41(58)49-23-27(51)22-31(49)39(56)47-34(25-15-9-6-10-16-25)40(57)46-33(36(44)53)24-13-7-5-8-14-24/h12,18-21,24-25,27,30-31,33-35,51H,5-11,13-17,22-23H2,1-4H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,59,60)/b18-12+/t27-,30+,31+,33+,34+,35-/m1/s1.
What are the key properties of 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?
2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 884.00 g/mol, XLogP of 2.01, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 153353283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).