(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid

C30H57N5O7S — CID 143360981

IUPAC(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
SMILESCCCCCCCCC[C@](C)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H57N5O7S/c1-9-10-11-12-13-14-15-18-30(7,27(38)39)33-26(37)23-17-16-19-35(23)25(36)20-31-28(40)32-24(29(4,5)6)21-34(8)43(41,42)22(2)3/h22-24H,9-21H2,1-8H3,(H,33,37)(H,38,39)(H2,31,32,40)/t23-,24?,30-/m0/s1
InChIKeyNBFZZIIWPFUHSN-FNEOLHDUSA-N
MW631.88 g/mol
LogP3.46
Rot. Bonds18

About (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid

(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid (PubChem CID 143360981) has the molecular formula C30H57N5O7S and a molecular weight of 631.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
PubChem CID143360981
Molecular FormulaC30H57N5O7S
Molecular Weight631.88 g/mol
Exact Mass631.40
IUPAC Name(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid
SMILESCCCCCCCCC[C@](C)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H57N5O7S/c1-9-10-11-12-13-14-15-18-30(7,27(38)39)33-26(37)23-17-16-19-35(23)25(36)20-31-28(40)32-24(29(4,5)6)21-34(8)43(41,42)22(2)3/h22-24H,9-21H2,1-8H3,(H,33,37)(H,38,39)(H2,31,32,40)/t23-,24?,30-/m0/s1
InChIKeyNBFZZIIWPFUHSN-FNEOLHDUSA-N
XLogP3.46
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.88
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid (CID 143360981) is (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid is CCCCCCCCC[C@](C)(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NC(CN(C)S(=O)(=O)C(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid?
The InChIKey is NBFZZIIWPFUHSN-FNEOLHDUSA-N. The full InChI is InChI=1S/C30H57N5O7S/c1-9-10-11-12-13-14-15-18-30(7,27(38)39)33-26(37)23-17-16-19-35(23)25(36)20-31-28(40)32-24(29(4,5)6)21-34(8)43(41,42)22(2)3/h22-24H,9-21H2,1-8H3,(H,33,37)(H,38,39)(H2,31,32,40)/t23-,24?,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid?
(2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid has a molecular weight of 631.88 g/mol, XLogP of 3.46, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[3,3-dimethyl-1-[methyl(propan-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-methylundecanoic acid is sourced from PubChem (CID 143360981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).