prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate

C33H41N5O7 — CID 155527397

IUPACprop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N12)N3C
InChIInChI=1S/C33H41N5O7/c1-8-9-45-33(42)36-18(4)32(41)35-15-24-25-19(10-16(2)30(43-6)28(25)39)13-22-27-26-20(11-17(3)31(44-7)29(26)40)12-21(37(27)5)23(14-34)38(22)24/h8,10-11,18,21-24,27,39-40H,1,9,12-13,15H2,2-7H3,(H,35,41)(H,36,42)/t18-,21-,22-,23-,24-,27-/m0/s1
InChIKeyYZSNKEOBBWSFQC-XEHJISLKSA-N
MW619.72 g/mol
LogP2.92
Rot. Bonds8

About prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 155527397) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID155527397
Molecular FormulaC33H41N5O7
Molecular Weight619.72 g/mol
Exact Mass619.30
IUPAC Nameprop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N12)N3C
InChIInChI=1S/C33H41N5O7/c1-8-9-45-33(42)36-18(4)32(41)35-15-24-25-19(10-16(2)30(43-6)28(25)39)13-22-27-26-20(11-17(3)31(44-7)29(26)40)12-21(37(27)5)23(14-34)38(22)24/h8,10-11,18,21-24,27,39-40H,1,9,12-13,15H2,2-7H3,(H,35,41)(H,36,42)/t18-,21-,22-,23-,24-,27-/m0/s1
InChIKeyYZSNKEOBBWSFQC-XEHJISLKSA-N
XLogP2.92
TPSA156.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate (CID 155527397) is prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate is C=CCOC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N12)N3C.
What is the InChIKey of prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YZSNKEOBBWSFQC-XEHJISLKSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-8-9-45-33(42)36-18(4)32(41)35-15-24-25-19(10-16(2)30(43-6)28(25)39)13-22-27-26-20(11-17(3)31(44-7)29(26)40)12-21(37(27)5)23(14-34)38(22)24/h8,10-11,18,21-24,27,39-40H,1,9,12-13,15H2,2-7H3,(H,35,41)(H,36,42)/t18-,21-,22-,23-,24-,27-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate?
prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 619.72 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155527397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).