(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide

C39H35BrN4O4 — CID 135581710

IUPAC(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
SMILESCOCN(C(=O)C(=[N+]=[N-])C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C39H35BrN4O4/c1-47-28-44(35-25-15-14-24-33(35)40)38(46)36(43-41)37(45)34(27-48-26-29-16-6-2-7-17-29)42-39(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32/h2-25,34,42H,26-28H2,1H3/t34-/m0/s1
InChIKeyHGAYZHZAPZBRAA-UMSFTDKQSA-N
MW703.64 g/mol
LogP6.79
Rot. Bonds15

About (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide

(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide (PubChem CID 135581710) has the molecular formula C39H35BrN4O4 and a molecular weight of 703.64 g/mol. Its IUPAC name is (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide.

Molecular Properties

Compound Name(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
PubChem CID135581710
Molecular FormulaC39H35BrN4O4
Molecular Weight703.64 g/mol
Exact Mass702.18
IUPAC Name(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
SMILESCOCN(C(=O)C(=[N+]=[N-])C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C39H35BrN4O4/c1-47-28-44(35-25-15-14-24-33(35)40)38(46)36(43-41)37(45)34(27-48-26-29-16-6-2-7-17-29)42-39(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32/h2-25,34,42H,26-28H2,1H3/t34-/m0/s1
InChIKeyHGAYZHZAPZBRAA-UMSFTDKQSA-N
XLogP6.79
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.64
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 137300457
7-bromo-1-(methoxymethyl)-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one
CID 101837417
(4S)-N-benzyl-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 101837418
(4S)-N-(2-bromophenyl)-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 101837419

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
The IUPAC name of (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide (CID 135581710) is (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide.
What is the SMILES notation for (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
The canonical SMILES for (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide is COCN(C(=O)C(=[N+]=[N-])C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1Br.
What is the InChIKey of (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
The InChIKey is HGAYZHZAPZBRAA-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H35BrN4O4/c1-47-28-44(35-25-15-14-24-33(35)40)38(46)36(43-41)37(45)34(27-48-26-29-16-6-2-7-17-29)42-39(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32/h2-25,34,42H,26-28H2,1H3/t34-/m0/s1.
What are the key properties of (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide?
(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide has a molecular weight of 703.64 g/mol, XLogP of 6.79, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide is sourced from PubChem (CID 135581710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).