(2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide

C27H42N4O5 — CID 59032136

IUPAC(2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
SMILESCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCCCCNC1=O
InChIInChI=1S/C27H42N4O5/c1-2-3-14-23(19-31(21-32)36-20-22-12-6-4-7-13-22)26(34)30-24-15-9-11-17-28-25(33)16-8-5-10-18-29-27(24)35/h4,6-7,12-13,21,23-24H,2-3,5,8-11,14-20H2,1H3,(H,28,33)(H,29,35)(H,30,34)/t23-,24+/m1/s1
InChIKeyDKZZPLAUMJEDBM-RPWUZVMVSA-N
MW502.66 g/mol
LogP2.84
Rot. Bonds11

About (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide

(2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide (PubChem CID 59032136) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
PubChem CID59032136
Molecular FormulaC27H42N4O5
Molecular Weight502.66 g/mol
Exact Mass502.32
IUPAC Name(2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
SMILESCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCCCCNC1=O
InChIInChI=1S/C27H42N4O5/c1-2-3-14-23(19-31(21-32)36-20-22-12-6-4-7-13-22)26(34)30-24-15-9-11-17-28-25(33)16-8-5-10-18-29-27(24)35/h4,6-7,12-13,21,23-24H,2-3,5,8-11,14-20H2,1H3,(H,28,33)(H,29,35)(H,30,34)/t23-,24+/m1/s1
InChIKeyDKZZPLAUMJEDBM-RPWUZVMVSA-N
XLogP2.84
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide?
The IUPAC name of (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide (CID 59032136) is (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide.
What is the SMILES notation for (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide?
The canonical SMILES for (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide is CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCCCCNC1=O.
What is the InChIKey of (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide?
The InChIKey is DKZZPLAUMJEDBM-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-2-3-14-23(19-31(21-32)36-20-22-12-6-4-7-13-22)26(34)30-24-15-9-11-17-28-25(33)16-8-5-10-18-29-27(24)35/h4,6-7,12-13,21,23-24H,2-3,5,8-11,14-20H2,1H3,(H,28,33)(H,29,35)(H,30,34)/t23-,24+/m1/s1.
What are the key properties of (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide?
(2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide has a molecular weight of 502.66 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-2,9-dioxo-1,8-diazacyclotetradec-3-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide is sourced from PubChem (CID 59032136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).