[(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate

C28H35N5O7 — CID 89247518

IUPAC[(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)[C@@H](N)CC(N)=O)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@H]5N(CC6CC6)CC25C[C@]314
InChIInChI=1S/C28H35N5O7/c1-32(9-8-31-23(36)16(29)10-19(30)35)25(37)39-18-5-4-15-20-21(18)40-22-17(34)6-7-28(38)24-26(15,12-27(20,22)28)13-33(24)11-14-2-3-14/h4-5,14,16,22,24,38H,2-3,6-13,29H2,1H3,(H2,30,35)(H,31,36)/t16-,22-,24-,26?,27-,28+/m0/s1
InChIKeyMOMKMDJUZJJZLB-FCTHYVRDSA-N
MW553.62 g/mol
LogP-0.72
Rot. Bonds9

About [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate

[(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 89247518) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID89247518
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Name[(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
SMILESCN(CCNC(=O)[C@@H](N)CC(N)=O)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@H]5N(CC6CC6)CC25C[C@]314
InChIInChI=1S/C28H35N5O7/c1-32(9-8-31-23(36)16(29)10-19(30)35)25(37)39-18-5-4-15-20-21(18)40-22-17(34)6-7-28(38)24-26(15,12-27(20,22)28)13-33(24)11-14-2-3-14/h4-5,14,16,22,24,38H,2-3,6-13,29H2,1H3,(H2,30,35)(H,31,36)/t16-,22-,24-,26?,27-,28+/m0/s1
InChIKeyMOMKMDJUZJJZLB-FCTHYVRDSA-N
XLogP-0.72
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N,N-dimethylcarbamate
CID 53477123
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate
CID 158636155
[(4S)-5-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
CID 58241813
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate
CID 25003789
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 53477006
(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one
CID 129234813
[(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
CID 58241810
[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]-N-methylcarbamate
CID 46199491
(3S)-4-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-3-acetamido-4-oxobutanoic acid
CID 58241763
(4R,4aS,7aR,12bS)-9-[2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethyl-methylcarbamoyl]oxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-olate
CID 25004483
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tert-butyl carbonate
CID 53477124
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-(4-aminobutyl)-N-[4-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentanoylamino]butyl]carbamate
CID 121338139

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate (CID 89247518) is [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is CN(CCNC(=O)[C@@H](N)CC(N)=O)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@H]5N(CC6CC6)CC25C[C@]314.
What is the InChIKey of [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is MOMKMDJUZJJZLB-FCTHYVRDSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-32(9-8-31-23(36)16(29)10-19(30)35)25(37)39-18-5-4-15-20-21(18)40-22-17(34)6-7-28(38)24-26(15,12-27(20,22)28)13-33(24)11-14-2-3-14/h4-5,14,16,22,24,38H,2-3,6-13,29H2,1H3,(H2,30,35)(H,31,36)/t16-,22-,24-,26?,27-,28+/m0/s1.
What are the key properties of [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate?
[(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 553.62 g/mol, XLogP of -0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,11R)-5-(cyclopropylmethyl)-7-hydroxy-10-oxo-12-oxa-5-azahexacyclo[9.7.0.01,7.03,6.03,17.013,18]octadeca-13,15,17-trien-14-yl] N-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 89247518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).