(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C51H46N6O8 — CID 167356808

IUPAC(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1nc(-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)no1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C51H46N6O8/c58-47(52-42-23-37(42)29-11-3-1-4-12-29)39-26-57(27-40(39)48(59)53-43-24-38(43)30-13-5-2-6-14-30)49(60)32-21-19-31(20-22-32)46-55-45(65-56-46)25-44(50(61)62)54-51(63)64-28-41-35-17-9-7-15-33(35)34-16-8-10-18-36(34)41/h1-22,37-44H,23-28H2,(H,52,58)(H,53,59)(H,54,63)(H,61,62)/t37-,38-,39-,40-,42+,43+,44+/m1/s1
InChIKeyHVPSFXWTECEVJG-LXXCCNENSA-N
MW870.96 g/mol
LogP6.30
Rot. Bonds14

About (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 167356808) has the molecular formula C51H46N6O8 and a molecular weight of 870.96 g/mol. Its IUPAC name is (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID167356808
Molecular FormulaC51H46N6O8
Molecular Weight870.96 g/mol
Exact Mass870.34
IUPAC Name(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1nc(-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)no1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C51H46N6O8/c58-47(52-42-23-37(42)29-11-3-1-4-12-29)39-26-57(27-40(39)48(59)53-43-24-38(43)30-13-5-2-6-14-30)49(60)32-21-19-31(20-22-32)46-55-45(65-56-46)25-44(50(61)62)54-51(63)64-28-41-35-17-9-7-15-33(35)34-16-8-10-18-36(34)41/h1-22,37-44H,23-28H2,(H,52,58)(H,53,59)(H,54,63)(H,61,62)/t37-,38-,39-,40-,42+,43+,44+/m1/s1
InChIKeyHVPSFXWTECEVJG-LXXCCNENSA-N
XLogP6.30
TPSA193.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 11027062
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 170882317
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)butanoic acid
CID 146471732
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71628820
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
3-(5-chlorothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666211

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 167356808) is (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1nc(-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)no1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is HVPSFXWTECEVJG-LXXCCNENSA-N. The full InChI is InChI=1S/C51H46N6O8/c58-47(52-42-23-37(42)29-11-3-1-4-12-29)39-26-57(27-40(39)48(59)53-43-24-38(43)30-13-5-2-6-14-30)49(60)32-21-19-31(20-22-32)46-55-45(65-56-46)25-44(50(61)62)54-51(63)64-28-41-35-17-9-7-15-33(35)34-16-8-10-18-36(34)41/h1-22,37-44H,23-28H2,(H,52,58)(H,53,59)(H,54,63)(H,61,62)/t37-,38-,39-,40-,42+,43+,44+/m1/s1.
What are the key properties of (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 870.96 g/mol, XLogP of 6.30, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167356808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).