methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate

C47H67N9O9S — CID 171345961

IUPACmethyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate
SMILESCCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1csc(C)n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)CC
InChIInChI=1S/C47H67N9O9S/c1-8-10-17-33(51-42(59)34(19-13-14-21-39(57)65-7)52-44(61)37-26-66-29(6)50-37)43(60)55-40(28(5)9-2)46(63)54-36(23-27(3)4)47(64)56-22-15-20-38(56)45(62)53-35(41(48)58)24-30-25-49-32-18-12-11-16-31(30)32/h11-12,14,16,18,21,25-28,33-36,38,40,49H,8-10,13,15,17,19-20,22-24H2,1-7H3,(H2,48,58)(H,51,59)(H,52,61)(H,53,62)(H,54,63)(H,55,60)/b21-14+/t28?,33-,34-,35-,36-,38-,40-/m0/s1
InChIKeyVZROMXCZWARUGE-FJXYURTLSA-N
MW934.17 g/mol
LogP3.48
Rot. Bonds25

About methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 171345961) has the molecular formula C47H67N9O9S and a molecular weight of 934.17 g/mol. Its IUPAC name is methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID171345961
Molecular FormulaC47H67N9O9S
Molecular Weight934.17 g/mol
Exact Mass933.48
IUPAC Namemethyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate
SMILESCCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1csc(C)n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)CC
InChIInChI=1S/C47H67N9O9S/c1-8-10-17-33(51-42(59)34(19-13-14-21-39(57)65-7)52-44(61)37-26-66-29(6)50-37)43(60)55-40(28(5)9-2)46(63)54-36(23-27(3)4)47(64)56-22-15-20-38(56)45(62)53-35(41(48)58)24-30-25-49-32-18-12-11-16-31(30)32/h11-12,14,16,18,21,25-28,33-36,38,40,49H,8-10,13,15,17,19-20,22-24H2,1-7H3,(H2,48,58)(H,51,59)(H,52,61)(H,53,62)(H,54,63)(H,55,60)/b21-14+/t28?,33-,34-,35-,36-,38-,40-/m0/s1
InChIKeyVZROMXCZWARUGE-FJXYURTLSA-N
XLogP3.48
TPSA263.88 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.17
LogP ≤ 53.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate (CID 171345961) is methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate is CCCC[C@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c1csc(C)n1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)CC.
What is the InChIKey of methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is VZROMXCZWARUGE-FJXYURTLSA-N. The full InChI is InChI=1S/C47H67N9O9S/c1-8-10-17-33(51-42(59)34(19-13-14-21-39(57)65-7)52-44(61)37-26-66-29(6)50-37)43(60)55-40(28(5)9-2)46(63)54-36(23-27(3)4)47(64)56-22-15-20-38(56)45(62)53-35(41(48)58)24-30-25-49-32-18-12-11-16-31(30)32/h11-12,14,16,18,21,25-28,33-36,38,40,49H,8-10,13,15,17,19-20,22-24H2,1-7H3,(H2,48,58)(H,51,59)(H,52,61)(H,53,62)(H,54,63)(H,55,60)/b21-14+/t28?,33-,34-,35-,36-,38-,40-/m0/s1.
What are the key properties of methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 934.17 g/mol, XLogP of 3.48, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 171345961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).