(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C50H90N6O9 — CID 10463511

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCC(NC(=O)C(=O)C(C)(C)C)C(=O)NC(CCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C50H90N6O9/c1-10-12-14-16-18-20-22-24-26-28-31-38(53-45(60)39(54-47(62)42(57)50(7,8)9)32-29-27-25-23-21-19-17-15-13-11-2)44(59)51-36(5)43(58)52-37(6)48(63)56-34-30-33-40(56)46(61)55-41(35(3)4)49(64)65/h35-41H,10-34H2,1-9H3,(H,51,59)(H,52,58)(H,53,60)(H,54,62)(H,55,61)(H,64,65)/t36-,37-,38?,39?,40-,41-/m0/s1
InChIKeyXSZVRFQULGGVRI-WLPRLCDDSA-N
MW919.30 g/mol
LogP7.42
Rot. Bonds35

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 10463511) has the molecular formula C50H90N6O9 and a molecular weight of 919.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID10463511
Molecular FormulaC50H90N6O9
Molecular Weight919.30 g/mol
Exact Mass918.68
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCC(NC(=O)C(=O)C(C)(C)C)C(=O)NC(CCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C50H90N6O9/c1-10-12-14-16-18-20-22-24-26-28-31-38(53-45(60)39(54-47(62)42(57)50(7,8)9)32-29-27-25-23-21-19-17-15-13-11-2)44(59)51-36(5)43(58)52-37(6)48(63)56-34-30-33-40(56)46(61)55-41(35(3)4)49(64)65/h35-41H,10-34H2,1-9H3,(H,51,59)(H,52,58)(H,53,60)(H,54,62)(H,55,61)(H,64,65)/t36-,37-,38?,39?,40-,41-/m0/s1
InChIKeyXSZVRFQULGGVRI-WLPRLCDDSA-N
XLogP7.42
TPSA220.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.30
LogP ≤ 57.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
(4S)-4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 162368889
(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 102068575
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500901
[(2S)-6-azaniumyl-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]azanium
CID 78224676
(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoic acid
CID 175705973
4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 142110629
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 100925063
(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102375699
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18254784
2-[[1-[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18251190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 10463511) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCC(NC(=O)C(=O)C(C)(C)C)C(=O)NC(CCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is XSZVRFQULGGVRI-WLPRLCDDSA-N. The full InChI is InChI=1S/C50H90N6O9/c1-10-12-14-16-18-20-22-24-26-28-31-38(53-45(60)39(54-47(62)42(57)50(7,8)9)32-29-27-25-23-21-19-17-15-13-11-2)44(59)51-36(5)43(58)52-37(6)48(63)56-34-30-33-40(56)46(61)55-41(35(3)4)49(64)65/h35-41H,10-34H2,1-9H3,(H,51,59)(H,52,58)(H,53,60)(H,54,62)(H,55,61)(H,64,65)/t36-,37-,38?,39?,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 919.30 g/mol, XLogP of 7.42, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[(3,3-dimethyl-2-oxobutanoyl)amino]tetradecanoylamino]tetradecanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10463511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).