(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

C51H74N10O14 — CID 135189807

IUPAC(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
SMILESCCCC[C@H](NC(=O)[C@H](CCC(=O)C(N)=O)NC(=O)C(CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C51H74N10O14/c1-6-8-15-33(56-46(69)35(20-21-41(63)43(52)66)57-47(70)36(26-42(64)65)54-29(5)62)44(67)55-34(16-9-7-2)45(68)58-37(24-28(3)4)49(72)60-22-12-18-39(60)48(71)59-38(50(73)61-23-13-19-40(61)51(74)75)25-30-27-53-32-17-11-10-14-31(30)32/h10-11,14,17,27-28,33-40,53H,6-9,12-13,15-16,18-26H2,1-5H3,(H2,52,66)(H,54,62)(H,55,67)(H,56,69)(H,57,70)(H,58,68)(H,59,71)(H,64,65)(H,74,75)/t33-,34-,35-,36?,37-,38-,39-,40-/m0/s1
InChIKeyGNFNWBHAXKVDEF-LERQKOLHSA-N
MW1051.21 g/mol
LogP0.44
Rot. Bonds30

About (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

(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 (PubChem CID 135189807) has the molecular formula C51H74N10O14 and a molecular weight of 1051.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135189807
Molecular FormulaC51H74N10O14
Molecular Weight1051.21 g/mol
Exact Mass1050.54
IUPAC Name(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
SMILESCCCC[C@H](NC(=O)[C@H](CCC(=O)C(N)=O)NC(=O)C(CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C51H74N10O14/c1-6-8-15-33(56-46(69)35(20-21-41(63)43(52)66)57-47(70)36(26-42(64)65)54-29(5)62)44(67)55-34(16-9-7-2)45(68)58-37(24-28(3)4)49(72)60-22-12-18-39(60)48(71)59-38(50(73)61-23-13-19-40(61)51(74)75)25-30-27-53-32-17-11-10-14-31(30)32/h10-11,14,17,27-28,33-40,53H,6-9,12-13,15-16,18-26H2,1-5H3,(H2,52,66)(H,54,62)(H,55,67)(H,56,69)(H,57,70)(H,58,68)(H,59,71)(H,64,65)(H,74,75)/t33-,34-,35-,36?,37-,38-,39-,40-/m0/s1
InChIKeyGNFNWBHAXKVDEF-LERQKOLHSA-N
XLogP0.44
TPSA365.77 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.21
LogP ≤ 50.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
1-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18234128
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18253503
(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
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19946320
(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
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264793
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175701197
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
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18300280
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175948896
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](NC(=O)[C@H](CCC(=O)C(N)=O)NC(=O)C(CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is GNFNWBHAXKVDEF-LERQKOLHSA-N. The full InChI is InChI=1S/C51H74N10O14/c1-6-8-15-33(56-46(69)35(20-21-41(63)43(52)66)57-47(70)36(26-42(64)65)54-29(5)62)44(67)55-34(16-9-7-2)45(68)58-37(24-28(3)4)49(72)60-22-12-18-39(60)48(71)59-38(50(73)61-23-13-19-40(61)51(74)75)25-30-27-53-32-17-11-10-14-31(30)32/h10-11,14,17,27-28,33-40,53H,6-9,12-13,15-16,18-26H2,1-5H3,(H2,52,66)(H,54,62)(H,55,67)(H,56,69)(H,57,70)(H,58,68)(H,59,71)(H,64,65)(H,74,75)/t33-,34-,35-,36?,37-,38-,39-,40-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1051.21 g/mol, XLogP of 0.44, 30 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135189807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).