methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate

C28H36N2O7 — CID 88529444

IUPACmethyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2=C(O)[C@H](C)[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)c(O)c53)[C@]4(O)C2)CCC1
InChIInChI=1S/C28H36N2O7/c1-15-22(32)18(24(34)29-26(8-3-9-26)25(35)37-2)13-28(36)20-12-17-6-7-19(31)23(33)21(17)27(15,28)10-11-30(20)14-16-4-5-16/h6-7,15-16,20,31-33,36H,3-5,8-14H2,1-2H3,(H,29,34)/t15-,20+,27+,28+/m0/s1
InChIKeyWXQWVUMFMSPTLZ-ZLQIIECISA-N
MW512.60 g/mol
LogP2.17
Rot. Bonds5

About methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate

methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate (PubChem CID 88529444) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate
PubChem CID88529444
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Namemethyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)C2=C(O)[C@H](C)[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)c(O)c53)[C@]4(O)C2)CCC1
InChIInChI=1S/C28H36N2O7/c1-15-22(32)18(24(34)29-26(8-3-9-26)25(35)37-2)13-28(36)20-12-17-6-7-19(31)23(33)21(17)27(15,28)10-11-30(20)14-16-4-5-16/h6-7,15-16,20,31-33,36H,3-5,8-14H2,1-2H3,(H,29,34)/t15-,20+,27+,28+/m0/s1
InChIKeyWXQWVUMFMSPTLZ-ZLQIIECISA-N
XLogP2.17
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 88529466
2-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71129168
methyl 1-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]cyclobutane-1-carboxylate
CID 129014856
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-[4-(dimethylamino)phenyl]-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718276
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(4-methoxy-2-methylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 71129164
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718299
(4R,4aS,7aS,12bS)-7-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-propan-2-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 12001297
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(1R,2R,13S,14R)-24-(cyclopropylmethyl)-13,19,20-trihydroxy-2-methyl-7-phenyl-4,8,9,24-tetrazahexacyclo[12.7.3.01,13.03,11.05,9.016,21]tetracosa-3(11),4,6,16(21),17,19-hexaen-10-one
CID 88529435
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17-triol
CID 10508302
(1R,9R,10S,13R)-13-amino-17-(cyclopropylmethyl)-3-methoxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70829888

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate (CID 88529444) is methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate is COC(=O)C1(NC(=O)C2=C(O)[C@H](C)[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)c(O)c53)[C@]4(O)C2)CCC1.
What is the InChIKey of methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate?
The InChIKey is WXQWVUMFMSPTLZ-ZLQIIECISA-N. The full InChI is InChI=1S/C28H36N2O7/c1-15-22(32)18(24(34)29-26(8-3-9-26)25(35)37-2)13-28(36)20-12-17-6-7-19(31)23(33)21(17)27(15,28)10-11-30(20)14-16-4-5-16/h6-7,15-16,20,31-33,36H,3-5,8-14H2,1-2H3,(H,29,34)/t15-,20+,27+,28+/m0/s1.
What are the key properties of methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate?
methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 2.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 88529444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).