(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid

C43H40N4O5 — CID 139912764

IUPAC(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid
SMILESC[C@H](NC(C(=O)O)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C43H40N4O5/c1-31(33-19-9-3-10-20-33)45-39(41(49)50)40(48)38(46-42(51)52-29-32-17-7-2-8-18-32)27-37-28-47(30-44-37)43(34-21-11-4-12-22-34,35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,28,30-31,38-39,45H,27,29H2,1H3,(H,46,51)(H,49,50)/t31-,38-,39?/m0/s1
InChIKeyAKIKPXXDTIDZES-UMGODYLESA-N
MW692.82 g/mol
LogP6.93
Rot. Bonds15

About (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid

(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid (PubChem CID 139912764) has the molecular formula C43H40N4O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid
PubChem CID139912764
Molecular FormulaC43H40N4O5
Molecular Weight692.82 g/mol
Exact Mass692.30
IUPAC Name(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid
SMILESC[C@H](NC(C(=O)O)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C43H40N4O5/c1-31(33-19-9-3-10-20-33)45-39(41(49)50)40(48)38(46-42(51)52-29-32-17-7-2-8-18-32)27-37-28-47(30-44-37)43(34-21-11-4-12-22-34,35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,28,30-31,38-39,45H,27,29H2,1H3,(H,46,51)(H,49,50)/t31-,38-,39?/m0/s1
InChIKeyAKIKPXXDTIDZES-UMGODYLESA-N
XLogP6.93
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916
benzyl N-[(2S)-1-oxo-1-[[2-oxo-2-(2-phenylpentylamino)ethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 10843499
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814
benzyl N-[(2S)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 10533748
2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
CID 101337055
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
CID 25149517
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175951635
2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67422629
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558

Frequently Asked Questions

What is the IUPAC name of (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid?
The IUPAC name of (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid (CID 139912764) is (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid.
What is the SMILES notation for (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid?
The canonical SMILES for (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid is C[C@H](NC(C(=O)O)C(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid?
The InChIKey is AKIKPXXDTIDZES-UMGODYLESA-N. The full InChI is InChI=1S/C43H40N4O5/c1-31(33-19-9-3-10-20-33)45-39(41(49)50)40(48)38(46-42(51)52-29-32-17-7-2-8-18-32)27-37-28-47(30-44-37)43(34-21-11-4-12-22-34,35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,28,30-31,38-39,45H,27,29H2,1H3,(H,46,51)(H,49,50)/t31-,38-,39?/m0/s1.
What are the key properties of (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid?
(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid has a molecular weight of 692.82 g/mol, XLogP of 6.93, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid is sourced from PubChem (CID 139912764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).