(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one

C26H35N3O5 — CID 129014923

IUPAC(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one
SMILESC/C(C(=O)N1CC[C@@H](N)C1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
InChIInChI=1S/C26H35N3O5/c1-14(24(32)29-9-7-17(27)13-29)21(31)23-26-8-10-28(12-15-3-4-15)19(25(26,2)33)11-16-5-6-18(30)22(34-23)20(16)26/h5-6,15,17,19,23,30-31,33H,3-4,7-13,27H2,1-2H3/b21-14-/t17-,19-,23+,25-,26+/m1/s1
InChIKeyAAJWXADXCFAFAV-YOJGHPNZSA-N
MW469.58 g/mol
LogP1.57
Rot. Bonds4

About (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one

(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one (PubChem CID 129014923) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one
PubChem CID129014923
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one
SMILESC/C(C(=O)N1CC[C@@H](N)C1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
InChIInChI=1S/C26H35N3O5/c1-14(24(32)29-9-7-17(27)13-29)21(31)23-26-8-10-28(12-15-3-4-15)19(25(26,2)33)11-16-5-6-18(30)22(34-23)20(16)26/h5-6,15,17,19,23,30-31,33H,3-4,7-13,27H2,1-2H3/b21-14-/t17-,19-,23+,25-,26+/m1/s1
InChIKeyAAJWXADXCFAFAV-YOJGHPNZSA-N
XLogP1.57
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one with MolForge

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Related Compounds

tert-butyl N-[(3R)-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]pyrrolidin-3-yl]carbamate
CID 129014759
2-[[(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]acetic acid
CID 129014859
(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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide
CID 129015017
(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-methyl-N-thiophen-3-ylprop-2-enamide
CID 129014950
(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-methyl-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 129015083
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
methyl 2-[[(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]benzoate
CID 129014967
(Z)-N-(4-chlorophenyl)sulfonyl-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-enamide
CID 129015025
4-chloro-2-[[(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]benzoic acid
CID 129014968
(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]-N-(2,5-dimethoxyphenyl)-3-hydroxy-2-methylprop-2-enamide
CID 129014793
(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-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide
CID 129015096
(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-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl]prop-2-enamide
CID 129014879

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one (CID 129014923) is (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one is C/C(C(=O)N1CC[C@@H](N)C1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O.
What is the InChIKey of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one?
The InChIKey is AAJWXADXCFAFAV-YOJGHPNZSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-14(24(32)29-9-7-17(27)13-29)21(31)23-26-8-10-28(12-15-3-4-15)19(25(26,2)33)11-16-5-6-18(30)22(34-23)20(16)26/h5-6,15,17,19,23,30-31,33H,3-4,7-13,27H2,1-2H3/b21-14-/t17-,19-,23+,25-,26+/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one?
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one has a molecular weight of 469.58 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-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-en-1-one is sourced from PubChem (CID 129014923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).