benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate

C33H29BrN4O6 — CID 71718508

IUPACbenzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cccc(Br)c4N[C@@H]2O3)c2oc1nc2C=O
InChIInChI=1S/C33H29BrN4O6/c1-17(2)26-30-35-24(15-39)28(44-30)33-20-9-6-10-22(34)27(20)38-31(33)43-25-12-11-19(13-21(25)33)14-23(29(40)37-26)36-32(41)42-16-18-7-4-3-5-8-18/h3-13,15,17,23,26,31,38H,14,16H2,1-2H3,(H,36,41)(H,37,40)/t23-,26-,31+,33-/m0/s1
InChIKeyAJVHPLZQRGVGJI-TYVOWPKXSA-N
MW657.52 g/mol
LogP5.39
Rot. Bonds5

About benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate

benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate (PubChem CID 71718508) has the molecular formula C33H29BrN4O6 and a molecular weight of 657.52 g/mol. Its IUPAC name is benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate
PubChem CID71718508
Molecular FormulaC33H29BrN4O6
Molecular Weight657.52 g/mol
Exact Mass656.13
IUPAC Namebenzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cccc(Br)c4N[C@@H]2O3)c2oc1nc2C=O
InChIInChI=1S/C33H29BrN4O6/c1-17(2)26-30-35-24(15-39)28(44-30)33-20-9-6-10-22(34)27(20)38-31(33)43-25-12-11-19(13-21(25)33)14-23(29(40)37-26)36-32(41)42-16-18-7-4-3-5-8-18/h3-13,15,17,23,26,31,38H,14,16H2,1-2H3,(H,36,41)(H,37,40)/t23-,26-,31+,33-/m0/s1
InChIKeyAJVHPLZQRGVGJI-TYVOWPKXSA-N
XLogP5.39
TPSA131.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.52
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
The IUPAC name of benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate (CID 71718508) is benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)[C@@]2(c4cccc(Br)c4N[C@@H]2O3)c2oc1nc2C=O.
What is the InChIKey of benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
The InChIKey is AJVHPLZQRGVGJI-TYVOWPKXSA-N. The full InChI is InChI=1S/C33H29BrN4O6/c1-17(2)26-30-35-24(15-39)28(44-30)33-20-9-6-10-22(34)27(20)38-31(33)43-25-12-11-19(13-21(25)33)14-23(29(40)37-26)36-32(41)42-16-18-7-4-3-5-8-18/h3-13,15,17,23,26,31,38H,14,16H2,1-2H3,(H,36,41)(H,37,40)/t23-,26-,31+,33-/m0/s1.
What are the key properties of benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate?
benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate has a molecular weight of 657.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,9R,16S,19S)-6-bromo-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2(7),3,5,11(24),12,14(25),20,22-octaen-16-yl]carbamate is sourced from PubChem (CID 71718508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).