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

C49H65N7O13 — CID 153353299

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-phenoxypyrrolidin-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](Oc2ccccc2)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C49H65N7O13/c1-49(2,3)41(54-44(60)36(22-14-15-23-38(57)68-4)51-43(59)35-26-31(56(66)67)24-25-34(35)48(64)65)47(63)55-28-33(69-32-20-12-7-13-21-32)27-37(55)45(61)53-40(30-18-10-6-11-19-30)46(62)52-39(42(50)58)29-16-8-5-9-17-29/h7,12-13,15,20-21,23-26,29-30,33,36-37,39-41H,5-6,8-11,14,16-19,22,27-28H2,1-4H3,(H2,50,58)(H,51,59)(H,52,62)(H,53,61)(H,54,60)(H,64,65)/b23-15+/t33-,36+,37+,39+,40+,41-/m1/s1
InChIKeyADEYZLJKYDETQM-CWMVBCPCSA-N
MW960.09 g/mol
LogP4.10
Rot. Bonds20

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-phenoxypyrrolidin-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-phenoxypyrrolidin-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 153353299) has the molecular formula C49H65N7O13 and a molecular weight of 960.09 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-phenoxypyrrolidin-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-phenoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
PubChem CID153353299
Molecular FormulaC49H65N7O13
Molecular Weight960.09 g/mol
Exact Mass959.46
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-phenoxypyrrolidin-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](Oc2ccccc2)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C49H65N7O13/c1-49(2,3)41(54-44(60)36(22-14-15-23-38(57)68-4)51-43(59)35-26-31(56(66)67)24-25-34(35)48(64)65)47(63)55-28-33(69-32-20-12-7-13-21-32)27-37(55)45(61)53-40(30-18-10-6-11-19-30)46(62)52-39(42(50)58)29-16-8-5-9-17-29/h7,12-13,15,20-21,23-26,29-30,33,36-37,39-41H,5-6,8-11,14,16-19,22,27-28H2,1-4H3,(H2,50,58)(H,51,59)(H,52,62)(H,53,61)(H,54,60)(H,64,65)/b23-15+/t33-,36+,37+,39+,40+,41-/m1/s1
InChIKeyADEYZLJKYDETQM-CWMVBCPCSA-N
XLogP4.10
TPSA295.77 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.09
LogP ≤ 54.10
H-Bond Donors ≤ 56
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-phenoxypyrrolidin-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

CID 149388744
CID 149388744
CID 153353291
CID 153353291
CID 153353319
CID 153353319
CID 5272104
CID 5272104
CID 147881890
CID 147881890
CID 148396705
CID 148396705
CID 153353261
CID 153353261
CID 153353283
CID 153353283
CID 153353292
CID 153353292
CID 153353311
CID 153353311
CID 153353314
CID 153353314
CID 153353350
CID 153353350

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-phenoxypyrrolidin-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-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) 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-phenoxypyrrolidin-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-phenoxypyrrolidin-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-phenoxypyrrolidin-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](Oc2ccccc2)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-phenoxypyrrolidin-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 ADEYZLJKYDETQM-CWMVBCPCSA-N. The full InChI is InChI=1S/C49H65N7O13/c1-49(2,3)41(54-44(60)36(22-14-15-23-38(57)68-4)51-43(59)35-26-31(56(66)67)24-25-34(35)48(64)65)47(63)55-28-33(69-32-20-12-7-13-21-32)27-37(55)45(61)53-40(30-18-10-6-11-19-30)46(62)52-39(42(50)58)29-16-8-5-9-17-29/h7,12-13,15,20-21,23-26,29-30,33,36-37,39-41H,5-6,8-11,14,16-19,22,27-28H2,1-4H3,(H2,50,58)(H,51,59)(H,52,62)(H,53,61)(H,54,60)(H,64,65)/b23-15+/t33-,36+,37+,39+,40+,41-/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-phenoxypyrrolidin-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-phenoxypyrrolidin-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 960.09 g/mol, XLogP of 4.10, 20 rotatable bonds, 6 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-phenoxypyrrolidin-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 153353299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).