tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C32H41ClN6O4 — CID 89217783

IUPACtert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC=CN(C)/C(=C\N)[C@H](NC(=O)COC)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H41ClN6O4/c1-7-37(5)26(19-34)29(36-27(40)20-42-6)25-17-21-9-8-12-35-28(21)30(23-11-10-22(33)18-24(23)25)38-13-15-39(16-14-38)31(41)43-32(2,3)4/h7-12,17-19,29-30H,1,13-16,20,34H2,2-6H3,(H,36,40)/b26-19-/t29-,30+/m1/s1
InChIKeySWIRBRGYGFSIBQ-VBRSGGTRSA-N
MW609.17 g/mol
LogP4.24
Rot. Bonds8

About tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 89217783) has the molecular formula C32H41ClN6O4 and a molecular weight of 609.17 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID89217783
Molecular FormulaC32H41ClN6O4
Molecular Weight609.17 g/mol
Exact Mass608.29
IUPAC Nametert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC=CN(C)/C(=C\N)[C@H](NC(=O)COC)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C32H41ClN6O4/c1-7-37(5)26(19-34)29(36-27(40)20-42-6)25-17-21-9-8-12-35-28(21)30(23-11-10-22(33)18-24(23)25)38-13-15-39(16-14-38)31(41)43-32(2,3)4/h7-12,17-19,29-30H,1,13-16,20,34H2,2-6H3,(H,36,40)/b26-19-/t29-,30+/m1/s1
InChIKeySWIRBRGYGFSIBQ-VBRSGGTRSA-N
XLogP4.24
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.17
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 89343865
cyclopentyl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 89343891
oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 89217830
oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 89343629
tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121
tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59677613
tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropyloxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11444836
(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11169512
tert-butyl 4-[(2S)-13-chloro-10-(2,3-dimethylimidazole-4-carbonyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;dioxomanganese
CID 158281832
tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 71043751
tert-butyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 159296800
methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
CID 142252124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 89217783) is tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is C=CN(C)/C(=C\N)[C@H](NC(=O)COC)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is SWIRBRGYGFSIBQ-VBRSGGTRSA-N. The full InChI is InChI=1S/C32H41ClN6O4/c1-7-37(5)26(19-34)29(36-27(40)20-42-6)25-17-21-9-8-12-35-28(21)30(23-11-10-22(33)18-24(23)25)38-13-15-39(16-14-38)31(41)43-32(2,3)4/h7-12,17-19,29-30H,1,13-16,20,34H2,2-6H3,(H,36,40)/b26-19-/t29-,30+/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 609.17 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 89217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).