methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate

C27H45N5O10 — CID 68658427

IUPACmethyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C/CO1
InChIInChI=1S/C27H45N5O10/c1-16(2)20-23(36)28-13-18(22(35)29-14-19(33)39-8)41-12-10-9-11-40-15-17(30-25(38)42-26(3,4)5)21(34)32-27(6,7)24(37)31-20/h9-10,16-18,20H,11-15H2,1-8H3,(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,32,34)/b10-9+/t17-,18?,20-/m0/s1
InChIKeyLGJSIHBDHHTBKI-YNCZRYBYSA-N
MW599.68 g/mol
LogP-0.71
Rot. Bonds5

About methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate

methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate (PubChem CID 68658427) has the molecular formula C27H45N5O10 and a molecular weight of 599.68 g/mol. Its IUPAC name is methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate
PubChem CID68658427
Molecular FormulaC27H45N5O10
Molecular Weight599.68 g/mol
Exact Mass599.32
IUPAC Namemethyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C/CO1
InChIInChI=1S/C27H45N5O10/c1-16(2)20-23(36)28-13-18(22(35)29-14-19(33)39-8)41-12-10-9-11-40-15-17(30-25(38)42-26(3,4)5)21(34)32-27(6,7)24(37)31-20/h9-10,16-18,20H,11-15H2,1-8H3,(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,32,34)/b10-9+/t17-,18?,20-/m0/s1
InChIKeyLGJSIHBDHHTBKI-YNCZRYBYSA-N
XLogP-0.71
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
CID 147008581
tert-butyl N-[(3R)-2-oxo-6-propan-2-ylazepan-3-yl]carbamate
CID 23657246
methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate
CID 177413014
tert-butyl N-(6,6-dimethyl-2-oxopiperidin-3-yl)carbamate
CID 166816959
tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
tert-butyl N-[(3R)-5-oxopyrrolidin-3-yl]carbamate
CID 71301758
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate
CID 6709756
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate (CID 68658427) is methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CNC(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)COC/C=C/CO1.
What is the InChIKey of methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate?
The InChIKey is LGJSIHBDHHTBKI-YNCZRYBYSA-N. The full InChI is InChI=1S/C27H45N5O10/c1-16(2)20-23(36)28-13-18(22(35)29-14-19(33)39-8)41-12-10-9-11-40-15-17(30-25(38)42-26(3,4)5)21(34)32-27(6,7)24(37)31-20/h9-10,16-18,20H,11-15H2,1-8H3,(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,32,34)/b10-9+/t17-,18?,20-/m0/s1.
What are the key properties of methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate?
methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate has a molecular weight of 599.68 g/mol, XLogP of -0.71, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6S,12S,16E)-9,9-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-2-carbonyl]amino]acetate is sourced from PubChem (CID 68658427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).