N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide

C35H48N6O2S2 — CID 142895954

IUPACN-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide
SMILESCC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)C(C)NC(=O)CNC(C)(C)c1ccccc1)Sc1ccc2c(c1)SC(N)N2
InChIInChI=1S/C35H48N6O2S2/c1-24(2)23-41(45-29-16-17-30-31(21-29)44-34(36)40-30)19-18-28(20-26-12-8-6-9-13-26)39-33(43)25(3)38-32(42)22-37-35(4,5)27-14-10-7-11-15-27/h6-17,21,24-25,28,34,37,40H,18-20,22-23,36H2,1-5H3,(H,38,42)(H,39,43)/t25?,28-,34?/m1/s1
InChIKeyGZMVUGYRTBDKNY-GSPICBFDSA-N
MW648.94 g/mol
LogP5.56
Rot. Bonds16

About N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide

N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide (PubChem CID 142895954) has the molecular formula C35H48N6O2S2 and a molecular weight of 648.94 g/mol. Its IUPAC name is N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide
PubChem CID142895954
Molecular FormulaC35H48N6O2S2
Molecular Weight648.94 g/mol
Exact Mass648.33
IUPAC NameN-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide
SMILESCC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)C(C)NC(=O)CNC(C)(C)c1ccccc1)Sc1ccc2c(c1)SC(N)N2
InChIInChI=1S/C35H48N6O2S2/c1-24(2)23-41(45-29-16-17-30-31(21-29)44-34(36)40-30)19-18-28(20-26-12-8-6-9-13-26)39-33(43)25(3)38-32(42)22-37-35(4,5)27-14-10-7-11-15-27/h6-17,21,24-25,28,34,37,40H,18-20,22-23,36H2,1-5H3,(H,38,42)(H,39,43)/t25?,28-,34?/m1/s1
InChIKeyGZMVUGYRTBDKNY-GSPICBFDSA-N
XLogP5.56
TPSA111.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.94
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide with MolForge

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Related Compounds

acetylene;N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide;2-[2-(3,5-difluorophenyl)propan-2-ylamino]acetaldehyde;ethane;2-methylpropane
CID 142895949
N-[(2S,3R)-4-[(4-aminophenyl)sulfanyl-propylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(methylamino)acetamide
CID 142895950
(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
CID 10259420
tert-butyl N-[4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 76601807
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-(tritylamino)acetyl]amino]propanoyl]amino]pentanamide
CID 71422059
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 13055284
methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 143025503
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027258
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide?
The IUPAC name of N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide (CID 142895954) is N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide.
What is the SMILES notation for N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide?
The canonical SMILES for N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide is CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)C(C)NC(=O)CNC(C)(C)c1ccccc1)Sc1ccc2c(c1)SC(N)N2.
What is the InChIKey of N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide?
The InChIKey is GZMVUGYRTBDKNY-GSPICBFDSA-N. The full InChI is InChI=1S/C35H48N6O2S2/c1-24(2)23-41(45-29-16-17-30-31(21-29)44-34(36)40-30)19-18-28(20-26-12-8-6-9-13-26)39-33(43)25(3)38-32(42)22-37-35(4,5)27-14-10-7-11-15-27/h6-17,21,24-25,28,34,37,40H,18-20,22-23,36H2,1-5H3,(H,38,42)(H,39,43)/t25?,28-,34?/m1/s1.
What are the key properties of N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide?
N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide has a molecular weight of 648.94 g/mol, XLogP of 5.56, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2-amino-2,3-dihydro-1,3-benzothiazol-6-yl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]propanamide is sourced from PubChem (CID 142895954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).