(2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane

(2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane (PubChem CID 161392638) has the molecular formula C65H102N8O13S2 and a molecular weight of 1267.71 g/mol. Its IUPAC name is (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane.

Molecular Properties

Compound Name	(2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane
PubChem CID	161392638
Molecular Formula	C65H102N8O13S2
Molecular Weight	1267.71 g/mol
Exact Mass	1266.70
IUPAC Name	(2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane
SMILES	C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SC)C3=O)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChI	InChI=1S/C64H98N8O13S2.CH4/c1-12-40(6)47(34-53(75)50-22-17-19-28-70(50)9)61(80)71(10)51(39(4)5)35-54(85-64(84)66-8)60-69-49(37-87-60)59(79)67-44(30-41(7)63(82)83)31-42-24-26-43(27-25-42)32-52(74)48(21-15-16-23-56(65)76)68-58(78)46(38(2)3)33-45(73)20-14-13-18-29-72-57(77)36-55(86-11)62(72)81;/h24-27,37-41,44,46-48,50-51,54-55H,12-23,28-36H2,1-11H3,(H2,65,76)(H,66,84)(H,67,79)(H,68,78)(H,82,83);1H4/t40-,41-,44+,46-,47-,48-,50+,51+,54+,55?;/m0./s1
InChIKey	VTENANDNVPCQOE-JLWYTQOXSA-N
XLogP	8.53
TPSA	301.95 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	39
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.71
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane?

The IUPAC name of (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane (CID 161392638) is (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane.

What is the SMILES notation for (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane?

The canonical SMILES for (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane is C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)NC)c1nc(C(=O)N[C@@H](Cc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SC)C3=O)C(C)C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane?

The InChIKey is VTENANDNVPCQOE-JLWYTQOXSA-N. The full InChI is InChI=1S/C64H98N8O13S2.CH4/c1-12-40(6)47(34-53(75)50-22-17-19-28-70(50)9)61(80)71(10)51(39(4)5)35-54(85-64(84)66-8)60-69-49(37-87-60)59(79)67-44(30-41(7)63(82)83)31-42-24-26-43(27-25-42)32-52(74)48(21-15-16-23-56(65)76)68-58(78)46(38(2)3)33-45(73)20-14-13-18-29-72-57(77)36-55(86-11)62(72)81;/h24-27,37-41,44,46-48,50-51,54-55H,12-23,28-36H2,1-11H3,(H2,65,76)(H,66,84)(H,67,79)(H,68,78)(H,82,83);1H4/t40-,41-,44+,46-,47-,48-,50+,51+,54+,55?;/m0./s1.

What are the key properties of (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane?

Where does this data come from?

All data for (2S,4R)-5-[4-[(3S)-8-amino-3-[[(2S)-9-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid;methane is sourced from PubChem (CID 161392638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).