(2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid

C56H60F2N12O15 — CID 138694917

IUPAC(2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)O)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/C56H60F2N12O15/c57-48(58)47-38(63-49(73)39-29-84-52(64-39)33-14-15-60-43(23-33)61-25-31-6-7-31)28-69(66-47)34-10-8-32(9-11-34)26-62-50(74)42-24-35(85-55(78)41-5-2-17-67(41)56(79)80)27-68(42)45(72)30-83-22-21-82-20-19-81-18-16-59-37-4-1-3-36-46(37)54(77)70(53(36)76)40-12-13-44(71)65-51(40)75/h1,3-4,8-11,14-15,23,28-29,31,35,40-42,48,59H,2,5-7,12-13,16-22,24-27,30H2,(H,60,61)(H,62,74)(H,63,73)(H,79,80)(H,65,71,75)/t35-,40?,41+,42+/m1/s1
InChIKeyYWJAKSNWNLTRRB-WYIBHHGESA-N
MW1179.16 g/mol
LogP3.77
Rot. Bonds26

About (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid

(2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 138694917) has the molecular formula C56H60F2N12O15 and a molecular weight of 1179.16 g/mol. Its IUPAC name is (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID138694917
Molecular FormulaC56H60F2N12O15
Molecular Weight1179.16 g/mol
Exact Mass1178.43
IUPAC Name(2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)O)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/C56H60F2N12O15/c57-48(58)47-38(63-49(73)39-29-84-52(64-39)33-14-15-60-43(23-33)61-25-31-6-7-31)28-69(66-47)34-10-8-32(9-11-34)26-62-50(74)42-24-35(85-55(78)41-5-2-17-67(41)56(79)80)27-68(42)45(72)30-83-22-21-82-20-19-81-18-16-59-37-4-1-3-36-46(37)54(77)70(53(36)76)40-12-13-44(71)65-51(40)75/h1,3-4,8-11,14-15,23,28-29,31,35,40-42,48,59H,2,5-7,12-13,16-22,24-27,30H2,(H,60,61)(H,62,74)(H,63,73)(H,79,80)(H,65,71,75)/t35-,40?,41+,42+/m1/s1
InChIKeyYWJAKSNWNLTRRB-WYIBHHGESA-N
XLogP3.77
TPSA337.39 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.16
LogP ≤ 53.77
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 (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid (CID 138694917) is (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)O)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 (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is YWJAKSNWNLTRRB-WYIBHHGESA-N. The full InChI is InChI=1S/C56H60F2N12O15/c57-48(58)47-38(63-49(73)39-29-84-52(64-39)33-14-15-60-43(23-33)61-25-31-6-7-31)28-69(66-47)34-10-8-32(9-11-34)26-62-50(74)42-24-35(85-55(78)41-5-2-17-67(41)56(79)80)27-68(42)45(72)30-83-22-21-82-20-19-81-18-16-59-37-4-1-3-36-46(37)54(77)70(53(36)76)40-12-13-44(71)65-51(40)75/h1,3-4,8-11,14-15,23,28-29,31,35,40-42,48,59H,2,5-7,12-13,16-22,24-27,30H2,(H,60,61)(H,62,74)(H,63,73)(H,79,80)(H,65,71,75)/t35-,40?,41+,42+/m1/s1.
What are the key properties of (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid?
(2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 1179.16 g/mol, XLogP of 3.77, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(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]oxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).