12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C66H83N7O10 — CID 164887482

IUPAC12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C66H83N7O10/c1-66(2,3)83-65(81)68-38-58(74)82-34-22-11-9-7-5-4-6-8-10-21-33-67-59(75)51-39-72(40-52(51)60(76)69-55-35-48(55)43-23-15-12-16-24-43)63(79)46-29-31-47(32-30-46)64(80)73-41-53(61(77)70-56-36-49(56)44-25-17-13-18-26-44)54(42-73)62(78)71-57-37-50(57)45-27-19-14-20-28-45/h12-20,23-32,48-57H,4-11,21-22,33-42H2,1-3H3,(H,67,75)(H,68,81)(H,69,76)(H,70,77)(H,71,78)/t48-,49-,50-,51-,52-,53-,54-,55+,56+,57+/m1/s1
InChIKeyKEKGLXKWMYJTES-YKAPJTMCSA-N
MW1134.43 g/mol
LogP8.16
Rot. Bonds27

About 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 164887482) has the molecular formula C66H83N7O10 and a molecular weight of 1134.43 g/mol. Its IUPAC name is 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID164887482
Molecular FormulaC66H83N7O10
Molecular Weight1134.43 g/mol
Exact Mass1133.62
IUPAC Name12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C66H83N7O10/c1-66(2,3)83-65(81)68-38-58(74)82-34-22-11-9-7-5-4-6-8-10-21-33-67-59(75)51-39-72(40-52(51)60(76)69-55-35-48(55)43-23-15-12-16-24-43)63(79)46-29-31-47(32-30-46)64(80)73-41-53(61(77)70-56-36-49(56)44-25-17-13-18-26-44)54(42-73)62(78)71-57-37-50(57)45-27-19-14-20-28-45/h12-20,23-32,48-57H,4-11,21-22,33-42H2,1-3H3,(H,67,75)(H,68,81)(H,69,76)(H,70,77)(H,71,78)/t48-,49-,50-,51-,52-,53-,54-,55+,56+,57+/m1/s1
InChIKeyKEKGLXKWMYJTES-YKAPJTMCSA-N
XLogP8.16
TPSA221.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.43
LogP ≤ 58.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 164887482) is 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is KEKGLXKWMYJTES-YKAPJTMCSA-N. The full InChI is InChI=1S/C66H83N7O10/c1-66(2,3)83-65(81)68-38-58(74)82-34-22-11-9-7-5-4-6-8-10-21-33-67-59(75)51-39-72(40-52(51)60(76)69-55-35-48(55)43-23-15-12-16-24-43)63(79)46-29-31-47(32-30-46)64(80)73-41-53(61(77)70-56-36-49(56)44-25-17-13-18-26-44)54(42-73)62(78)71-57-37-50(57)45-27-19-14-20-28-45/h12-20,23-32,48-57H,4-11,21-22,33-42H2,1-3H3,(H,67,75)(H,68,81)(H,69,76)(H,70,77)(H,71,78)/t48-,49-,50-,51-,52-,53-,54-,55+,56+,57+/m1/s1.
What are the key properties of 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 1134.43 g/mol, XLogP of 8.16, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 164887482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).