(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C52H68N8O6 — CID 167356702

IUPAC(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCCCCCCCCCCCNC(=O)N[C@H]1CN(c2nnc(-c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)o2)C[C@@H]1OC
InChIInChI=1S/C52H68N8O6/c1-3-4-5-6-7-8-9-10-11-12-19-28-53-51(64)56-45-33-60(34-46(45)65-2)52-58-57-49(66-52)37-24-26-38(27-25-37)50(63)59-31-41(47(61)54-43-29-39(43)35-20-15-13-16-21-35)42(32-59)48(62)55-44-30-40(44)36-22-17-14-18-23-36/h13-18,20-27,39-46H,3-12,19,28-34H2,1-2H3,(H,54,61)(H,55,62)(H2,53,56,64)/t39-,40-,41-,42-,43+,44+,45+,46+/m1/s1
InChIKeyCLRNBRXIFJGUCA-KRDUKGIXSA-N
MW901.17 g/mol
LogP7.58
Rot. Bonds23

About (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356702) has the molecular formula C52H68N8O6 and a molecular weight of 901.17 g/mol. Its IUPAC name is (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
PubChem CID167356702
Molecular FormulaC52H68N8O6
Molecular Weight901.17 g/mol
Exact Mass900.53
IUPAC Name(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCCCCCCCCCCCNC(=O)N[C@H]1CN(c2nnc(-c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)o2)C[C@@H]1OC
InChIInChI=1S/C52H68N8O6/c1-3-4-5-6-7-8-9-10-11-12-19-28-53-51(64)56-45-33-60(34-46(45)65-2)52-58-57-49(66-52)37-24-26-38(27-25-37)50(63)59-31-41(47(61)54-43-29-39(43)35-20-15-13-16-21-35)42(32-59)48(62)55-44-30-40(44)36-22-17-14-18-23-36/h13-18,20-27,39-46H,3-12,19,28-34H2,1-2H3,(H,54,61)(H,55,62)(H2,53,56,64)/t39-,40-,41-,42-,43+,44+,45+,46+/m1/s1
InChIKeyCLRNBRXIFJGUCA-KRDUKGIXSA-N
XLogP7.58
TPSA171.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.17
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide with MolForge

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Related Compounds

(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[2,2,2-trifluoro-1-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]ethyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 167526132
(3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356867
(3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide
CID 167356719
(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 167526131
3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154586656
(3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356475
ethyl N-[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-methoxypyrrolidin-3-yl]carbamate
CID 167357039
(3S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[4-[(3S,4S)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-4-[[(2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154971108
formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 175870103
(3S,4S)-1-[4-[[(3R)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168862308
(3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167434613
(3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356680

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356702) is (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCNC(=O)N[C@H]1CN(c2nnc(-c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)o2)C[C@@H]1OC.
What is the InChIKey of (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is CLRNBRXIFJGUCA-KRDUKGIXSA-N. The full InChI is InChI=1S/C52H68N8O6/c1-3-4-5-6-7-8-9-10-11-12-19-28-53-51(64)56-45-33-60(34-46(45)65-2)52-58-57-49(66-52)37-24-26-38(27-25-37)50(63)59-31-41(47(61)54-43-29-39(43)35-20-15-13-16-21-35)42(32-59)48(62)55-44-30-40(44)36-22-17-14-18-23-36/h13-18,20-27,39-46H,3-12,19,28-34H2,1-2H3,(H,54,61)(H,55,62)(H2,53,56,64)/t39-,40-,41-,42-,43+,44+,45+,46+/m1/s1.
What are the key properties of (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 901.17 g/mol, XLogP of 7.58, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-[5-[(3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).