(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C20H32N4O6S2 — CID 88927603

IUPAC(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
InChIInChI=1S/C20H32N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13(6-4-5-7-31)8-15(25)22-12(3)18(27)23-14(10-32)19(28)24-17/h4,6,11-14,17,31-32H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14+,17-/m1/s1
InChIKeyMLNRUTUNOQBPJF-BHYMCBLZSA-N
MW488.63 g/mol
LogP-0.65
Rot. Bonds5

About (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 88927603) has the molecular formula C20H32N4O6S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID88927603
Molecular FormulaC20H32N4O6S2
Molecular Weight488.63 g/mol
Exact Mass488.18
IUPAC Name(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
InChIInChI=1S/C20H32N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13(6-4-5-7-31)8-15(25)22-12(3)18(27)23-14(10-32)19(28)24-17/h4,6,11-14,17,31-32H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14+,17-/m1/s1
InChIKeyMLNRUTUNOQBPJF-BHYMCBLZSA-N
XLogP-0.65
TPSA142.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

S-[(E)-4-[(6R,9S,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
CID 23648187
(6E)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 10302474
(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 86630475
(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 58892986
(1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone
CID 143470330
(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 70878527
(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
CID 72943954
S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
CID 122193366
(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 59223122
tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate
CID 88864688
benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate
CID 123497931
5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 90242993

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 88927603) is (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CC(C)[C@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O.
What is the InChIKey of (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is MLNRUTUNOQBPJF-BHYMCBLZSA-N. The full InChI is InChI=1S/C20H32N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13(6-4-5-7-31)8-15(25)22-12(3)18(27)23-14(10-32)19(28)24-17/h4,6,11-14,17,31-32H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14+,17-/m1/s1.
What are the key properties of (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 488.63 g/mol, XLogP of -0.65, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 88927603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).