(2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

C53H77N9O14 — CID 90214487

IUPAC(2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(=O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(=O)NCCC(C)C
InChIInChI=1S/C53H77N9O14/c1-6-8-17-36(47(68)54-25-24-32(3)4)57-48(69)37(18-9-7-2)58-49(70)38(20-12-13-23-46(67)76-5)59-50(71)39(29-45(65)66)56-43(63)30-44(64)61-26-14-21-41(61)51(72)60-40(52(73)62-27-15-22-42(62)53(74)75)28-33-31-55-35-19-11-10-16-34(33)35/h10-11,13,16,19,23,31-32,36-42,55H,6-9,12,14-15,17-18,20-22,24-30H2,1-5H3,(H,54,68)(H,56,63)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,74,75)/b23-13+/t36-,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyXJNOIYBXYCEZIU-MKRKSVIVSA-N
MW1064.25 g/mol
LogP2.12
Rot. Bonds31

About (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90214487) has the molecular formula C53H77N9O14 and a molecular weight of 1064.25 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID90214487
Molecular FormulaC53H77N9O14
Molecular Weight1064.25 g/mol
Exact Mass1063.56
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(=O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(=O)NCCC(C)C
InChIInChI=1S/C53H77N9O14/c1-6-8-17-36(47(68)54-25-24-32(3)4)57-48(69)37(18-9-7-2)58-49(70)38(20-12-13-23-46(67)76-5)59-50(71)39(29-45(65)66)56-43(63)30-44(64)61-26-14-21-41(61)51(72)60-40(52(73)62-27-15-22-42(62)53(74)75)28-33-31-55-35-19-11-10-16-34(33)35/h10-11,13,16,19,23,31-32,36-42,55H,6-9,12,14-15,17-18,20-22,24-30H2,1-5H3,(H,54,68)(H,56,63)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,74,75)/b23-13+/t36-,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyXJNOIYBXYCEZIU-MKRKSVIVSA-N
XLogP2.12
TPSA331.91 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.25
LogP ≤ 52.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[3-(1H-indol-3-yl)-2-[[1-[2-[[2-[2-[[7-methoxy-7-oxo-2-[(4-oxopyrrolidine-2-carbonyl)amino]hept-5-enoyl]amino]hexanoylamino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 123547223
(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-7-methoxy-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carbonyl]amino]-7-oxohept-5-enoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 90222123
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-carboxypropanoyl)amino]-6-amino-5,6-dioxohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 135189807
1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18234128
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 101242218
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10123596
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11542626
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18253503
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264793
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18294559
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18256037
1-[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18294162

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 90214487) is (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(=O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(=O)NCCC(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJNOIYBXYCEZIU-MKRKSVIVSA-N. The full InChI is InChI=1S/C53H77N9O14/c1-6-8-17-36(47(68)54-25-24-32(3)4)57-48(69)37(18-9-7-2)58-49(70)38(20-12-13-23-46(67)76-5)59-50(71)39(29-45(65)66)56-43(63)30-44(64)61-26-14-21-41(61)51(72)60-40(52(73)62-27-15-22-42(62)53(74)75)28-33-31-55-35-19-11-10-16-34(33)35/h10-11,13,16,19,23,31-32,36-42,55H,6-9,12,14-15,17-18,20-22,24-30H2,1-5H3,(H,54,68)(H,56,63)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,74,75)/b23-13+/t36-,37-,38-,39+,40-,41-,42-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1064.25 g/mol, XLogP of 2.12, 31 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-1-[3-[[(2R)-3-carboxy-1-[[(E,2S)-7-methoxy-1-[[(2S)-1-[[(2S)-1-(3-methylbutylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,7-dioxohept-5-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90214487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).