(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid

C33H54N4O11 — CID 11050708

IUPAC(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C33H54N4O11/c1-32(2,3)47-30(45)34-17-11-10-15-22(26(40)29(43)44)35-27(41)23-16-12-18-36(23)28(42)24(19-21-13-8-7-9-14-21)37(20-25(38)39)31(46)48-33(4,5)6/h21-24H,7-20H2,1-6H3,(H,34,45)(H,35,41)(H,38,39)(H,43,44)/t22-,23-,24+/m0/s1
InChIKeySJDUPDRRDYCKTJ-KMDXXIMOSA-N
MW682.81 g/mol
LogP3.47
Rot. Bonds15

About (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid

(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid (PubChem CID 11050708) has the molecular formula C33H54N4O11 and a molecular weight of 682.81 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
PubChem CID11050708
Molecular FormulaC33H54N4O11
Molecular Weight682.81 g/mol
Exact Mass682.38
IUPAC Name(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C33H54N4O11/c1-32(2,3)47-30(45)34-17-11-10-15-22(26(40)29(43)44)35-27(41)23-16-12-18-36(23)28(42)24(19-21-13-8-7-9-14-21)37(20-25(38)39)31(46)48-33(4,5)6/h21-24H,7-20H2,1-6H3,(H,34,45)(H,35,41)(H,38,39)(H,43,44)/t22-,23-,24+/m0/s1
InChIKeySJDUPDRRDYCKTJ-KMDXXIMOSA-N
XLogP3.47
TPSA208.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.81
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid with MolForge

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Related Compounds

CID 6481512
CID 6481512
CID 16087154
CID 16087154
CID 10862803
CID 10862803
CID 10864452
CID 10864452
CID 10885344
CID 10885344
CID 11049487
CID 11049487
CID 11813042
CID 11813042
CID 9914780
CID 9914780
CID 10929318
CID 10929318
CID 16403592
CID 16403592
CID 16405294
CID 16405294
CID 16404090
CID 16404090

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid (CID 11050708) is (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)O)C(=O)OC(C)(C)C)C(=O)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
The InChIKey is SJDUPDRRDYCKTJ-KMDXXIMOSA-N. The full InChI is InChI=1S/C33H54N4O11/c1-32(2,3)47-30(45)34-17-11-10-15-22(26(40)29(43)44)35-27(41)23-16-12-18-36(23)28(42)24(19-21-13-8-7-9-14-21)37(20-25(38)39)31(46)48-33(4,5)6/h21-24H,7-20H2,1-6H3,(H,34,45)(H,35,41)(H,38,39)(H,43,44)/t22-,23-,24+/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid?
(3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid has a molecular weight of 682.81 g/mol, XLogP of 3.47, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2R)-2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptanoic acid is sourced from PubChem (CID 11050708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).