(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C120H137N17O13S4 — CID 157103935

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)cs1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.Cc1onc(-c2ccccc2)c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n1
InChIInChI=1S/2C35H38N4O4S.C25H31N5O3S.C25H30N4O2S/c2*1-23(2)31(38-32(40)24(3)36-35(42)43-27-18-11-6-12-19-27)34(41)39-21-13-20-29(39)33-37-28(22-44-33)30(25-14-7-4-8-15-25)26-16-9-5-10-17-26;1-14(2)21(28-23(31)15(3)26)25(32)30-12-8-11-19(30)24-27-18(13-34-24)20-16(4)33-29-22(20)17-9-6-5-7-10-17;1-15(2)22(28-23(30)16(3)26)25(31)29-12-6-9-21(29)24-27-20(14-32-24)19-11-10-17-7-4-5-8-18(17)13-19/h2*4-12,14-19,22-24,29-31H,13,20-21H2,1-3H3,(H,36,42)(H,38,40);5-7,9-10,13-15,19,21H,8,11-12,26H2,1-4H3,(H,28,31);4-5,7-8,10-11,13-16,21-22H,6,9,12,26H2,1-3H3,(H,28,30)/t24-,29+,31-;24-,29-,31-;15-,19-,21-;16-,21-,22-/m0000/s1
InChIKeyAGBVZUJUGIAYOF-BSYMYYMWSA-N
MW2153.79 g/mol
LogP20.65
Rot. Bonds33

About (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 157103935) has the molecular formula C120H137N17O13S4 and a molecular weight of 2153.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID157103935
Molecular FormulaC120H137N17O13S4
Molecular Weight2153.79 g/mol
Exact Mass2151.95
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)cs1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.Cc1onc(-c2ccccc2)c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n1
InChIInChI=1S/2C35H38N4O4S.C25H31N5O3S.C25H30N4O2S/c2*1-23(2)31(38-32(40)24(3)36-35(42)43-27-18-11-6-12-19-27)34(41)39-21-13-20-29(39)33-37-28(22-44-33)30(25-14-7-4-8-15-25)26-16-9-5-10-17-26;1-14(2)21(28-23(31)15(3)26)25(32)30-12-8-11-19(30)24-27-18(13-34-24)20-16(4)33-29-22(20)17-9-6-5-7-10-17;1-15(2)22(28-23(30)16(3)26)25(31)29-12-6-9-21(29)24-27-20(14-32-24)19-11-10-17-7-4-5-8-18(17)13-19/h2*4-12,14-19,22-24,29-31H,13,20-21H2,1-3H3,(H,36,42)(H,38,40);5-7,9-10,13-15,19,21H,8,11-12,26H2,1-4H3,(H,28,31);4-5,7-8,10-11,13-16,21-22H,6,9,12,26H2,1-3H3,(H,28,30)/t24-,29+,31-;24-,29-,31-;15-,19-,21-;16-,21-,22-/m0000/s1
InChIKeyAGBVZUJUGIAYOF-BSYMYYMWSA-N
XLogP20.65
TPSA403.93 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.79
LogP ≤ 520.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 157103935) is (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)cs1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.CC(C)[C@H](NC(=O)[C@H](C)NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1.Cc1onc(-c2ccccc2)c1-c1csc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)n1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AGBVZUJUGIAYOF-BSYMYYMWSA-N. The full InChI is InChI=1S/2C35H38N4O4S.C25H31N5O3S.C25H30N4O2S/c2*1-23(2)31(38-32(40)24(3)36-35(42)43-27-18-11-6-12-19-27)34(41)39-21-13-20-29(39)33-37-28(22-44-33)30(25-14-7-4-8-15-25)26-16-9-5-10-17-26;1-14(2)21(28-23(31)15(3)26)25(32)30-12-8-11-19(30)24-27-18(13-34-24)20-16(4)33-29-22(20)17-9-6-5-7-10-17;1-15(2)22(28-23(30)16(3)26)25(31)29-12-6-9-21(29)24-27-20(14-32-24)19-11-10-17-7-4-5-8-18(17)13-19/h2*4-12,14-19,22-24,29-31H,13,20-21H2,1-3H3,(H,36,42)(H,38,40);5-7,9-10,13-15,19,21H,8,11-12,26H2,1-4H3,(H,28,31);4-5,7-8,10-11,13-16,21-22H,6,9,12,26H2,1-3H3,(H,28,30)/t24-,29+,31-;24-,29-,31-;15-,19-,21-;16-,21-,22-/m0000/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 2153.79 g/mol, XLogP of 20.65, 33 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide;phenyl N-[(2S)-1-[[(2S)-1-[(2R)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate;phenyl N-[(2S)-1-[[(2S)-1-[(2S)-2-(4-benzhydryl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 157103935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).