(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid (PubChem CID 159347716) has the molecular formula C66H99N7O12S and a molecular weight of 1214.62 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name	(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid
PubChem CID	159347716
Molecular Formula	C66H99N7O12S
Molecular Weight	1214.62 g/mol
Exact Mass	1213.71
IUPAC Name	(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid
SMILES	C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccccc1C[C@@H](C[C@H](C)C(=O)O)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1)C(C)C
InChI	InChI=1S/C66H99N7O12S/c1-12-31-73(65(82)52(43(7)13-2)38-58(77)55-27-20-22-32-71(55)11)56(42(5)6)39-59(85-46(10)74)64-70-54(40-86-64)63(81)68-49(34-44(8)66(83)84)35-47-23-16-17-24-48(47)36-57(76)53(26-18-19-28-60(67)78)69-62(80)51(41(3)4)37-50(75)25-15-14-21-33-72-45(9)29-30-61(72)79/h16-17,23-24,29-30,40-44,49,51-53,55-56,59H,9,12-15,18-22,25-28,31-39H2,1-8,10-11H3,(H2,67,78)(H,68,81)(H,69,80)(H,83,84)/t43-,44-,49+,51-,52-,53-,55+,56+,59+/m0/s1
InChIKey	HRFDZYCAUXBYEI-DMOJCVLESA-N
XLogP	9.30
TPSA	272.85 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	40
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.62
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid (CID 159347716) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid is C=C1C=CC(=O)N1CCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccccc1C[C@@H](C[C@H](C)C(=O)O)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid?

The InChIKey is HRFDZYCAUXBYEI-DMOJCVLESA-N. The full InChI is InChI=1S/C66H99N7O12S/c1-12-31-73(65(82)52(43(7)13-2)38-58(77)55-27-20-22-32-71(55)11)56(42(5)6)39-59(85-46(10)74)64-70-54(40-86-64)63(81)68-49(34-44(8)66(83)84)35-47-23-16-17-24-48(47)36-57(76)53(26-18-19-28-60(67)78)69-62(80)51(41(3)4)37-50(75)25-15-14-21-33-72-45(9)29-30-61(72)79/h16-17,23-24,29-30,40-44,49,51-53,55-56,59H,9,12-15,18-22,25-28,31-39H2,1-8,10-11H3,(H2,67,78)(H,68,81)(H,69,80)(H,83,84)/t43-,44-,49+,51-,52-,53-,55+,56+,59+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid?

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[2-[(3S)-8-amino-3-[[(2S)-9-(2-methylidene-5-oxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 159347716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).