[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate

C55H60F2N12O13 — CID 138727303

IUPAC[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C55H60F2N12O13/c56-48(57)47-39(63-49(72)40-29-81-52(64-40)33-14-16-60-43(23-33)61-25-31-6-7-31)28-68(66-47)34-10-8-32(9-11-34)26-62-50(73)42-24-35(82-55(77)38-5-2-15-58-38)27-67(42)45(71)30-80-22-21-79-20-19-78-18-17-59-37-4-1-3-36-46(37)54(76)69(53(36)75)41-12-13-44(70)65-51(41)74/h1,3-4,8-11,14,16,23,28-29,31,35,38,41-42,48,58-59H,2,5-7,12-13,15,17-22,24-27,30H2,(H,60,61)(H,62,73)(H,63,72)(H,65,70,74)/t35-,38+,41?,42+/m1/s1
InChIKeyQIMZZAXHZJWKHL-SWPPZSCFSA-N
MW1135.15 g/mol
LogP3.38
Rot. Bonds26

About [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate

[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 138727303) has the molecular formula C55H60F2N12O13 and a molecular weight of 1135.15 g/mol. Its IUPAC name is [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID138727303
Molecular FormulaC55H60F2N12O13
Molecular Weight1135.15 g/mol
Exact Mass1134.44
IUPAC Name[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C55H60F2N12O13/c56-48(57)47-39(63-49(72)40-29-81-52(64-40)33-14-16-60-43(23-33)61-25-31-6-7-31)28-68(66-47)34-10-8-32(9-11-34)26-62-50(73)42-24-35(82-55(77)38-5-2-15-58-38)27-67(42)45(71)30-80-22-21-79-20-19-78-18-17-59-37-4-1-3-36-46(37)54(76)69(53(36)75)41-12-13-44(70)65-51(41)74/h1,3-4,8-11,14,16,23,28-29,31,35,38,41-42,48,58-59H,2,5-7,12-13,15,17-22,24-27,30H2,(H,60,61)(H,62,73)(H,63,72)(H,65,70,74)/t35-,38+,41?,42+/m1/s1
InChIKeyQIMZZAXHZJWKHL-SWPPZSCFSA-N
XLogP3.38
TPSA308.88 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.15
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate (CID 138727303) is [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is QIMZZAXHZJWKHL-SWPPZSCFSA-N. The full InChI is InChI=1S/C55H60F2N12O13/c56-48(57)47-39(63-49(72)40-29-81-52(64-40)33-14-16-60-43(23-33)61-25-31-6-7-31)28-68(66-47)34-10-8-32(9-11-34)26-62-50(73)42-24-35(82-55(77)38-5-2-15-58-38)27-67(42)45(71)30-80-22-21-79-20-19-78-18-17-59-37-4-1-3-36-46(37)54(76)69(53(36)75)41-12-13-44(70)65-51(41)74/h1,3-4,8-11,14,16,23,28-29,31,35,38,41-42,48,58-59H,2,5-7,12-13,15,17-22,24-27,30H2,(H,60,61)(H,62,73)(H,63,72)(H,65,70,74)/t35-,38+,41?,42+/m1/s1.
What are the key properties of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate?
[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 1135.15 g/mol, XLogP of 3.38, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 138727303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).