(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione

C34H52N6O5S — CID 154813383

IUPAC(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1CC(=O)N1C[C@@H](NC(C)C)C[C@H]1C(=O)N1CCC(CC1)c1nc(c(C)s1)CC2=O
InChIInChI=1S/C34H52N6O5S/c1-21(2)35-26-16-29-34(44)37-11-7-23(8-12-37)33-36-28(22(3)46-33)17-30(41)38-13-9-24(25(18-38)15-32(43)40(29)19-26)14-31(42)39-10-5-6-27(39)20-45-4/h21,23-27,29,35H,5-20H2,1-4H3/t24-,25-,26-,27+,29-/m0/s1
InChIKeyBINCJWZBQXGYHQ-AFBVCZJXSA-N
MW656.89 g/mol
LogP2.56
Rot. Bonds6

About (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione

(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione (PubChem CID 154813383) has the molecular formula C34H52N6O5S and a molecular weight of 656.89 g/mol. Its IUPAC name is (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione.

Molecular Properties

Compound Name(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
PubChem CID154813383
Molecular FormulaC34H52N6O5S
Molecular Weight656.89 g/mol
Exact Mass656.37
IUPAC Name(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
SMILESCOC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1CC(=O)N1C[C@@H](NC(C)C)C[C@H]1C(=O)N1CCC(CC1)c1nc(c(C)s1)CC2=O
InChIInChI=1S/C34H52N6O5S/c1-21(2)35-26-16-29-34(44)37-11-7-23(8-12-37)33-36-28(22(3)46-33)17-30(41)38-13-9-24(25(18-38)15-32(43)40(29)19-26)14-31(42)39-10-5-6-27(39)20-45-4/h21,23-27,29,35H,5-20H2,1-4H3/t24-,25-,26-,27+,29-/m0/s1
InChIKeyBINCJWZBQXGYHQ-AFBVCZJXSA-N
XLogP2.56
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.89
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione with MolForge

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Related Compounds

(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813388
(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
CID 154813935
1-[(4R,7S,8aS)-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-propan-2-ylurea
CID 26763087
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 70853461
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
CID 154813785
4-methoxy-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 74443398
ethane;propan-2-yl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 143059682
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
4-fluoro-N-[4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 74443400
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692

Frequently Asked Questions

What is the IUPAC name of (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
The IUPAC name of (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione (CID 154813383) is (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione.
What is the SMILES notation for (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
The canonical SMILES for (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione is COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1CC(=O)N1C[C@@H](NC(C)C)C[C@H]1C(=O)N1CCC(CC1)c1nc(c(C)s1)CC2=O.
What is the InChIKey of (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
The InChIKey is BINCJWZBQXGYHQ-AFBVCZJXSA-N. The full InChI is InChI=1S/C34H52N6O5S/c1-21(2)35-26-16-29-34(44)37-11-7-23(8-12-37)33-36-28(22(3)46-33)17-30(41)38-13-9-24(25(18-38)15-32(43)40(29)19-26)14-31(42)39-10-5-6-27(39)20-45-4/h21,23-27,29,35H,5-20H2,1-4H3/t24-,25-,26-,27+,29-/m0/s1.
What are the key properties of (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione has a molecular weight of 656.89 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione is sourced from PubChem (CID 154813383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).