cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate

C48H68N6O12 — CID 10887518

IUPACcyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C48H68N6O12/c1-32(50-43(58)39-25-17-29-54(39)44(59)38(53-47(62)66-48(3,4)5)26-27-40(55)65-36-22-13-8-14-23-36)41(56)52-37(24-15-16-28-49-46(61)64-31-35-20-11-7-12-21-35)42(57)51-33(2)45(60)63-30-34-18-9-6-10-19-34/h6-7,9-12,18-21,32-33,36-39H,8,13-17,22-31H2,1-5H3,(H,49,61)(H,50,58)(H,51,57)(H,52,56)(H,53,62)/t32-,33-,37+,38-,39+/m1/s1
InChIKeyNEWBMMQZRNMNTQ-QQXULDGISA-N
MW921.10 g/mol
LogP4.86
Rot. Bonds22

About cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate

cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate (PubChem CID 10887518) has the molecular formula C48H68N6O12 and a molecular weight of 921.10 g/mol. Its IUPAC name is cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate.

Molecular Properties

Compound Namecyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
PubChem CID10887518
Molecular FormulaC48H68N6O12
Molecular Weight921.10 g/mol
Exact Mass920.49
IUPAC Namecyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C48H68N6O12/c1-32(50-43(58)39-25-17-29-54(39)44(59)38(53-47(62)66-48(3,4)5)26-27-40(55)65-36-22-13-8-14-23-36)41(56)52-37(24-15-16-28-49-46(61)64-31-35-20-11-7-12-21-35)42(57)51-33(2)45(60)63-30-34-18-9-6-10-19-34/h6-7,9-12,18-21,32-33,36-39H,8,13-17,22-31H2,1-5H3,(H,49,61)(H,50,58)(H,51,57)(H,52,56)(H,53,62)/t32-,33-,37+,38-,39+/m1/s1
InChIKeyNEWBMMQZRNMNTQ-QQXULDGISA-N
XLogP4.86
TPSA236.87 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.10
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate?
The IUPAC name of cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate (CID 10887518) is cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate.
What is the SMILES notation for cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate?
The canonical SMILES for cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate is C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate?
The InChIKey is NEWBMMQZRNMNTQ-QQXULDGISA-N. The full InChI is InChI=1S/C48H68N6O12/c1-32(50-43(58)39-25-17-29-54(39)44(59)38(53-47(62)66-48(3,4)5)26-27-40(55)65-36-22-13-8-14-23-36)41(56)52-37(24-15-16-28-49-46(61)64-31-35-20-11-7-12-21-35)42(57)51-33(2)45(60)63-30-34-18-9-6-10-19-34/h6-7,9-12,18-21,32-33,36-39H,8,13-17,22-31H2,1-5H3,(H,49,61)(H,50,58)(H,51,57)(H,52,56)(H,53,62)/t32-,33-,37+,38-,39+/m1/s1.
What are the key properties of cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate?
cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate has a molecular weight of 921.10 g/mol, XLogP of 4.86, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(2S)-2-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propan-2-yl]carbamoyl]pyrrolidin-1-yl]pentanoate is sourced from PubChem (CID 10887518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).