[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine

C60H100N8O5S2 — CID 171517044

IUPAC[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine
SMILESC=C(NC(C)(CCCC(C=O)SN)Cc1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)cs1)C(C)C(C)C.C=CC(=O)N1C[C@H](C)N(C=C)CC1C.CC.CC.CC.CN
InChIInChI=1S/C42H59N5O4S2.C11H18N2O.3C2H6.CH5N/c1-11-47-37-17-16-31(20-34(37)35(21-41(7,8)25-51-26-49)40(47)33-15-13-19-44-39(33)30(6)50-10)36-24-52-38(45-36)22-42(9,18-12-14-32(23-48)53-43)46-29(5)28(4)27(2)3;1-5-11(14)13-8-9(3)12(6-2)7-10(13)4;4*1-2/h13,15-17,19-20,23-24,26-28,30,32,46H,5,11-12,14,18,21-22,25,43H2,1-4,6-10H3;5-6,9-10H,1-2,7-8H2,3-4H3;3*1-2H3;2H2,1H3/t;9-,10?;;;;/m.0..../s1
InChIKeyVGMIFYOTBOEASQ-NSKWBWRTSA-N
MW1077.64 g/mol
LogP13.23
Rot. Bonds24

About [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine

[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine (PubChem CID 171517044) has the molecular formula C60H100N8O5S2 and a molecular weight of 1077.64 g/mol. Its IUPAC name is [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine.

Molecular Properties

Compound Name[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine
PubChem CID171517044
Molecular FormulaC60H100N8O5S2
Molecular Weight1077.64 g/mol
Exact Mass1076.73
IUPAC Name[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine
SMILESC=C(NC(C)(CCCC(C=O)SN)Cc1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)cs1)C(C)C(C)C.C=CC(=O)N1C[C@H](C)N(C=C)CC1C.CC.CC.CC.CN
InChIInChI=1S/C42H59N5O4S2.C11H18N2O.3C2H6.CH5N/c1-11-47-37-17-16-31(20-34(37)35(21-41(7,8)25-51-26-49)40(47)33-15-13-19-44-39(33)30(6)50-10)36-24-52-38(45-36)22-42(9,18-12-14-32(23-48)53-43)46-29(5)28(4)27(2)3;1-5-11(14)13-8-9(3)12(6-2)7-10(13)4;4*1-2/h13,15-17,19-20,23-24,26-28,30,32,46H,5,11-12,14,18,21-22,25,43H2,1-4,6-10H3;5-6,9-10H,1-2,7-8H2,3-4H3;3*1-2H3;2H2,1H3/t;9-,10?;;;;/m.0..../s1
InChIKeyVGMIFYOTBOEASQ-NSKWBWRTSA-N
XLogP13.23
TPSA170.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.64
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine with MolForge

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Related Compounds

Daraxonrasib
CID 164726578
US11566007, Example A604
CID 156334974
US11566007, Example A363
CID 156335052
US11566007, Example A622
CID 156335073
US11566007, Example A455
CID 156335123
US11566007, Example A502
CID 156335159
US11566007, Example A682
CID 156335400
US11566007, Example A380
CID 156335536
US11566007, Example A410
CID 156335537
US11566007, Example A464
CID 156335682
US11566007, Example A631
CID 156335772
US11566007, Example A594
CID 156335847

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine?
The IUPAC name of [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine (CID 171517044) is [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine.
What is the SMILES notation for [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine?
The canonical SMILES for [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine is C=C(NC(C)(CCCC(C=O)SN)Cc1nc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)cs1)C(C)C(C)C.C=CC(=O)N1C[C@H](C)N(C=C)CC1C.CC.CC.CC.CN.
What is the InChIKey of [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine?
The InChIKey is VGMIFYOTBOEASQ-NSKWBWRTSA-N. The full InChI is InChI=1S/C42H59N5O4S2.C11H18N2O.3C2H6.CH5N/c1-11-47-37-17-16-31(20-34(37)35(21-41(7,8)25-51-26-49)40(47)33-15-13-19-44-39(33)30(6)50-10)36-24-52-38(45-36)22-42(9,18-12-14-32(23-48)53-43)46-29(5)28(4)27(2)3;1-5-11(14)13-8-9(3)12(6-2)7-10(13)4;4*1-2/h13,15-17,19-20,23-24,26-28,30,32,46H,5,11-12,14,18,21-22,25,43H2,1-4,6-10H3;5-6,9-10H,1-2,7-8H2,3-4H3;3*1-2H3;2H2,1H3/t;9-,10?;;;;/m.0..../s1.
What are the key properties of [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine?
[3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine has a molecular weight of 1077.64 g/mol, XLogP of 13.23, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-[6-aminosulfanyl-2-(3,4-dimethylpent-1-en-2-ylamino)-2-methyl-7-oxoheptyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;ethane;1-[(5S)-4-ethenyl-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;methanamine is sourced from PubChem (CID 171517044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).