propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate

C31H39ClN6O4 — CID 143701540

IUPACpropan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate
SMILESCOCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](CCCN(CCN)C(=O)OC(C)C)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C31H39ClN6O4/c1-20(2)42-31(40)38(14-11-33)13-6-8-24-23-10-9-22(32)16-25(23)26(15-21-7-5-12-35-29(21)24)30(36-28(39)18-41-4)27-17-34-19-37(27)3/h5,7,9-10,12,15-17,19-20,24,30H,6,8,11,13-14,18,33H2,1-4H3,(H,36,39)/t24-,30+/m0/s1
InChIKeyVKTXTRJESSXYRP-QABMSTFYSA-N
MW595.14 g/mol
LogP4.54
Rot. Bonds12

About propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate

propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate (PubChem CID 143701540) has the molecular formula C31H39ClN6O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate
PubChem CID143701540
Molecular FormulaC31H39ClN6O4
Molecular Weight595.14 g/mol
Exact Mass594.27
IUPAC Namepropan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate
SMILESCOCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](CCCN(CCN)C(=O)OC(C)C)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C31H39ClN6O4/c1-20(2)42-31(40)38(14-11-33)13-6-8-24-23-10-9-22(32)16-25(23)26(15-21-7-5-12-35-29(21)24)30(36-28(39)18-41-4)27-17-34-19-37(27)3/h5,7,9-10,12,15-17,19-20,24,30H,6,8,11,13-14,18,33H2,1-4H3,(H,36,39)/t24-,30+/m0/s1
InChIKeyVKTXTRJESSXYRP-QABMSTFYSA-N
XLogP4.54
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.14
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate?
The IUPAC name of propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate (CID 143701540) is propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate.
What is the SMILES notation for propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate?
The canonical SMILES for propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate is COCC(=O)N[C@H](C1=Cc2cccnc2[C@@H](CCCN(CCN)C(=O)OC(C)C)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate?
The InChIKey is VKTXTRJESSXYRP-QABMSTFYSA-N. The full InChI is InChI=1S/C31H39ClN6O4/c1-20(2)42-31(40)38(14-11-33)13-6-8-24-23-10-9-22(32)16-25(23)26(15-21-7-5-12-35-29(21)24)30(36-28(39)18-41-4)27-17-34-19-37(27)3/h5,7,9-10,12,15-17,19-20,24,30H,6,8,11,13-14,18,33H2,1-4H3,(H,36,39)/t24-,30+/m0/s1.
What are the key properties of propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate?
propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate has a molecular weight of 595.14 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(2-aminoethyl)-N-[3-[(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]propyl]carbamate is sourced from PubChem (CID 143701540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).