(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide

C32H29N5O9S2 — CID 10062719

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C32H29N5O9S2/c33-31(41)24(14-20-6-10-22(11-7-20)26-17-29(39)36-47(26,43)44)35-32(42)25(15-19-4-2-1-3-5-19)34-28(38)16-21-8-12-23(13-9-21)27-18-30(40)37-48(27,45)46/h1-13,17-18,24-25H,14-16H2,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/t24-,25-/m0/s1
InChIKeyUFODMKCMIALWNE-DQEYMECFSA-N
MW691.74 g/mol
LogP-0.23
Rot. Bonds12

About (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide (PubChem CID 10062719) has the molecular formula C32H29N5O9S2 and a molecular weight of 691.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide
PubChem CID10062719
Molecular FormulaC32H29N5O9S2
Molecular Weight691.74 g/mol
Exact Mass691.14
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide
SMILESNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1
InChIInChI=1S/C32H29N5O9S2/c33-31(41)24(14-20-6-10-22(11-7-20)26-17-29(39)36-47(26,43)44)35-32(42)25(15-19-4-2-1-3-5-19)34-28(38)16-21-8-12-23(13-9-21)27-18-30(40)37-48(27,45)46/h1-13,17-18,24-25H,14-16H2,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/t24-,25-/m0/s1
InChIKeyUFODMKCMIALWNE-DQEYMECFSA-N
XLogP-0.23
TPSA227.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.74
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
(2S)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]-4-methylpentanamide
CID 71561866
N-Benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-YL]-L-phenylalaninamide
CID 9547917
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-3-phenyl-2-(phenylformamido)propanamide
CID 23646521
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-thiazol-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 11569279
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-2-(methanesulfonamido)propanamide
CID 71185506
(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5R)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 11691610
N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide
CID 162645534
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 162645590
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 162660140
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
CID 11669443

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide (CID 10062719) is (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide is NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide?
The InChIKey is UFODMKCMIALWNE-DQEYMECFSA-N. The full InChI is InChI=1S/C32H29N5O9S2/c33-31(41)24(14-20-6-10-22(11-7-20)26-17-29(39)36-47(26,43)44)35-32(42)25(15-19-4-2-1-3-5-19)34-28(38)16-21-8-12-23(13-9-21)27-18-30(40)37-48(27,45)46/h1-13,17-18,24-25H,14-16H2,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide has a molecular weight of 691.74 g/mol, XLogP of -0.23, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 10062719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).