(2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C33H42N6O7S — CID 11542030

IUPAC(2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(CNC(=O)N2C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)C[C@H]2CNc2ccccn2)cc1
InChIInChI=1S/C33H42N6O7S/c1-21-8-10-25(11-9-21)16-37-33(43)39-19-27(15-26(39)17-35-29-7-5-6-12-34-29)46-20-30(40)36-18-28(32(41)42)38-47(44,45)31-23(3)13-22(2)14-24(31)4/h5-14,26-28,38H,15-20H2,1-4H3,(H,34,35)(H,36,40)(H,37,43)(H,41,42)/t26-,27+,28-/m0/s1
InChIKeyPGTXPSMKFDYRPN-IARZGTGTSA-N
MW666.80 g/mol
LogP2.64
Rot. Bonds14

About (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11542030) has the molecular formula C33H42N6O7S and a molecular weight of 666.80 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11542030
Molecular FormulaC33H42N6O7S
Molecular Weight666.80 g/mol
Exact Mass666.28
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(CNC(=O)N2C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)C[C@H]2CNc2ccccn2)cc1
InChIInChI=1S/C33H42N6O7S/c1-21-8-10-25(11-9-21)16-37-33(43)39-19-27(15-26(39)17-35-29-7-5-6-12-34-29)46-20-30(40)36-18-28(32(41)42)38-47(44,45)31-23(3)13-22(2)14-24(31)4/h5-14,26-28,38H,15-20H2,1-4H3,(H,34,35)(H,36,40)(H,37,43)(H,41,42)/t26-,27+,28-/m0/s1
InChIKeyPGTXPSMKFDYRPN-IARZGTGTSA-N
XLogP2.64
TPSA179.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.80
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11542030) is (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1ccc(CNC(=O)N2C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)C[C@H]2CNc2ccccn2)cc1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is PGTXPSMKFDYRPN-IARZGTGTSA-N. The full InChI is InChI=1S/C33H42N6O7S/c1-21-8-10-25(11-9-21)16-37-33(43)39-19-27(15-26(39)17-35-29-7-5-6-12-34-29)46-20-30(40)36-18-28(32(41)42)38-47(44,45)31-23(3)13-22(2)14-24(31)4/h5-14,26-28,38H,15-20H2,1-4H3,(H,34,35)(H,36,40)(H,37,43)(H,41,42)/t26-,27+,28-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 666.80 g/mol, XLogP of 2.64, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-[(4-methylphenyl)methylcarbamoyl]-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11542030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).