benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate

C54H51N5O7S — CID 16751269

IUPACbenzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate
SMILESO=C(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(CC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cs1
InChIInChI=1S/C54H51N5O7S/c60-48(31-32-55-54(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44)59-53-56-45(38-67-53)34-49(61)57-46(35-50(62)65-36-40-21-9-2-10-22-40)51(63)58-47(33-39-19-7-1-8-20-39)52(64)66-37-41-23-11-3-12-24-41/h1-30,38,46-47,55H,31-37H2,(H,57,61)(H,58,63)(H,56,59,60)/t46-,47-/m0/s1
InChIKeyBAFJIXMHTDBURW-MVRBIKRMSA-N
MW914.10 g/mol
LogP7.69
Rot. Bonds22

About benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate

benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate (PubChem CID 16751269) has the molecular formula C54H51N5O7S and a molecular weight of 914.10 g/mol. Its IUPAC name is benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate
PubChem CID16751269
Molecular FormulaC54H51N5O7S
Molecular Weight914.10 g/mol
Exact Mass913.35
IUPAC Namebenzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate
SMILESO=C(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(CC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cs1
InChIInChI=1S/C54H51N5O7S/c60-48(31-32-55-54(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44)59-53-56-45(38-67-53)34-49(61)57-46(35-50(62)65-36-40-21-9-2-10-22-40)51(63)58-47(33-39-19-7-1-8-20-39)52(64)66-37-41-23-11-3-12-24-41/h1-30,38,46-47,55H,31-37H2,(H,57,61)(H,58,63)(H,56,59,60)/t46-,47-/m0/s1
InChIKeyBAFJIXMHTDBURW-MVRBIKRMSA-N
XLogP7.69
TPSA164.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.10
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10369751
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
benzyl 2-[[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]amino]acetate
CID 18282128
benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 54354798
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl (2S)-3-(4-hydroxyphenyl)-2-(tritylamino)propanoate
CID 139081333

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate?
The IUPAC name of benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate (CID 16751269) is benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate.
What is the SMILES notation for benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate?
The canonical SMILES for benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate is O=C(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(CC(=O)N[C@@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cs1.
What is the InChIKey of benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate?
The InChIKey is BAFJIXMHTDBURW-MVRBIKRMSA-N. The full InChI is InChI=1S/C54H51N5O7S/c60-48(31-32-55-54(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44)59-53-56-45(38-67-53)34-49(61)57-46(35-50(62)65-36-40-21-9-2-10-22-40)51(63)58-47(33-39-19-7-1-8-20-39)52(64)66-37-41-23-11-3-12-24-41/h1-30,38,46-47,55H,31-37H2,(H,57,61)(H,58,63)(H,56,59,60)/t46-,47-/m0/s1.
What are the key properties of benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate?
benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate has a molecular weight of 914.10 g/mol, XLogP of 7.69, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]-3-[[2-[2-[3-(tritylamino)propanoylamino]-1,3-thiazol-4-yl]acetyl]amino]butanoate is sourced from PubChem (CID 16751269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).