methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate

C40H55N5O10 — CID 90165266

IUPACmethyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate
SMILESCOC(=O)[C@@H]1CCCCCOC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C40H55N5O10/c1-25-34(46)43-32(37(49)52-5)20-7-6-14-22-53-24-33(36(48)42-25)44-35(47)31(19-12-13-21-41-38(50)55-40(2,3)4)45-39(51)54-23-30-28-17-10-8-15-26(28)27-16-9-11-18-29(27)30/h8-11,15-18,25,30-33H,6-7,12-14,19-24H2,1-5H3,(H,41,50)(H,42,48)(H,43,46)(H,44,47)(H,45,51)/t25-,31-,32-,33-/m0/s1
InChIKeyOFMAADAEPVIGJI-PLLFNHOASA-N
MW765.90 g/mol
LogP3.83
Rot. Bonds11

About methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate

methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate (PubChem CID 90165266) has the molecular formula C40H55N5O10 and a molecular weight of 765.90 g/mol. Its IUPAC name is methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate
PubChem CID90165266
Molecular FormulaC40H55N5O10
Molecular Weight765.90 g/mol
Exact Mass765.39
IUPAC Namemethyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate
SMILESCOC(=O)[C@@H]1CCCCCOC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C40H55N5O10/c1-25-34(46)43-32(37(49)52-5)20-7-6-14-22-53-24-33(36(48)42-25)44-35(47)31(19-12-13-21-41-38(50)55-40(2,3)4)45-39(51)54-23-30-28-17-10-8-15-26(28)27-16-9-11-18-29(27)30/h8-11,15-18,25,30-33H,6-7,12-14,19-24H2,1-5H3,(H,41,50)(H,42,48)(H,43,46)(H,44,47)(H,45,51)/t25-,31-,32-,33-/m0/s1
InChIKeyOFMAADAEPVIGJI-PLLFNHOASA-N
XLogP3.83
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.90
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate with MolForge

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Related Compounds

methyl (4S,7S,10S)-10-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-methyl-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
CID 90165183
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[(2S)-1-(dithian-4-ylamino)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 162391345
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
CID 15138216
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate?
The IUPAC name of methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate (CID 90165266) is methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate.
What is the SMILES notation for methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate?
The canonical SMILES for methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate is COC(=O)[C@@H]1CCCCCOC[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate?
The InChIKey is OFMAADAEPVIGJI-PLLFNHOASA-N. The full InChI is InChI=1S/C40H55N5O10/c1-25-34(46)43-32(37(49)52-5)20-7-6-14-22-53-24-33(36(48)42-25)44-35(47)31(19-12-13-21-41-38(50)55-40(2,3)4)45-39(51)54-23-30-28-17-10-8-15-26(28)27-16-9-11-18-29(27)30/h8-11,15-18,25,30-33H,6-7,12-14,19-24H2,1-5H3,(H,41,50)(H,42,48)(H,43,46)(H,44,47)(H,45,51)/t25-,31-,32-,33-/m0/s1.
What are the key properties of methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate?
methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate has a molecular weight of 765.90 g/mol, XLogP of 3.83, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,9S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-methyl-4,7-dioxo-1-oxa-5,8-diazacyclotetradecane-9-carboxylate is sourced from PubChem (CID 90165266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).