(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide

C29H40ClN5O5S — CID 23646124

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C29H40ClN5O5S/c1-20(2)33(16-15-32-12-5-4-6-13-32)28(37)21(3)34-14-11-26(29(34)38)35(19-27(31)36)41(39,40)25-10-8-22-17-24(30)9-7-23(22)18-25/h7-10,17-18,20-21,26H,4-6,11-16,19H2,1-3H3,(H2,31,36)/t21-,26-/m0/s1
InChIKeySBQDLUVJUKCCRM-LVXARBLLSA-N
MW606.19 g/mol
LogP2.68
Rot. Bonds11

About (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide (PubChem CID 23646124) has the molecular formula C29H40ClN5O5S and a molecular weight of 606.19 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
PubChem CID23646124
Molecular FormulaC29H40ClN5O5S
Molecular Weight606.19 g/mol
Exact Mass605.24
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C29H40ClN5O5S/c1-20(2)33(16-15-32-12-5-4-6-13-32)28(37)21(3)34-14-11-26(29(34)38)35(19-27(31)36)41(39,40)25-10-8-22-17-24(30)9-7-23(22)18-25/h7-10,17-18,20-21,26H,4-6,11-16,19H2,1-3H3,(H2,31,36)/t21-,26-/m0/s1
InChIKeySBQDLUVJUKCCRM-LVXARBLLSA-N
XLogP2.68
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide (CID 23646124) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide is CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
The InChIKey is SBQDLUVJUKCCRM-LVXARBLLSA-N. The full InChI is InChI=1S/C29H40ClN5O5S/c1-20(2)33(16-15-32-12-5-4-6-13-32)28(37)21(3)34-14-11-26(29(34)38)35(19-27(31)36)41(39,40)25-10-8-22-17-24(30)9-7-23(22)18-25/h7-10,17-18,20-21,26H,4-6,11-16,19H2,1-3H3,(H2,31,36)/t21-,26-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide has a molecular weight of 606.19 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 23646124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).