(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide

C30H41N5O7 — CID 155533771

IUPAC(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide
SMILESCOC[C@@H]1NC(=O)c2cnn(C)c2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H41N5O7/c1-30(19-42-30)26(36)22(15-20-11-7-6-8-12-20)32-29(39)24-18-41-14-10-5-4-9-13-25-21(16-31-35(25)2)27(37)33-23(17-40-3)28(38)34-24/h6-8,11-12,16,22-24H,4-5,9-10,13-15,17-19H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t22-,23-,24-,30+/m0/s1
InChIKeyPMNCIGBYUYBJMJ-ZUHGBKBGSA-N
MW583.69 g/mol
LogP0.87
Rot. Bonds8

About (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide

(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide (PubChem CID 155533771) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide.

Molecular Properties

Compound Name(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide
PubChem CID155533771
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Name(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide
SMILESCOC[C@@H]1NC(=O)c2cnn(C)c2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIInChI=1S/C30H41N5O7/c1-30(19-42-30)26(36)22(15-20-11-7-6-8-12-20)32-29(39)24-18-41-14-10-5-4-9-13-25-21(16-31-35(25)2)27(37)33-23(17-40-3)28(38)34-24/h6-8,11-12,16,22-24H,4-5,9-10,13-15,17-19H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t22-,23-,24-,30+/m0/s1
InChIKeyPMNCIGBYUYBJMJ-ZUHGBKBGSA-N
XLogP0.87
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide?
The IUPAC name of (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide (CID 155533771) is (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide.
What is the SMILES notation for (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide?
The canonical SMILES for (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide is COC[C@@H]1NC(=O)c2cnn(C)c2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O.
What is the InChIKey of (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide?
The InChIKey is PMNCIGBYUYBJMJ-ZUHGBKBGSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-30(19-42-30)26(36)22(15-20-11-7-6-8-12-20)32-29(39)24-18-41-14-10-5-4-9-13-25-21(16-31-35(25)2)27(37)33-23(17-40-3)28(38)34-24/h6-8,11-12,16,22-24H,4-5,9-10,13-15,17-19H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)/t22-,23-,24-,30+/m0/s1.
What are the key properties of (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide?
(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide is sourced from PubChem (CID 155533771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).