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

C25H34ClN5O7S2 — CID 23646123

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H34ClN5O7S2/c1-16(2)29(12-10-28-39(4,35)36)24(33)17(3)30-11-9-22(25(30)34)31(15-23(27)32)40(37,38)21-8-6-18-13-20(26)7-5-19(18)14-21/h5-8,13-14,16-17,22,28H,9-12,15H2,1-4H3,(H2,27,32)/t17-,22-/m0/s1
InChIKeyAAIIKBIMTIKSKH-JTSKRJEESA-N
MW616.16 g/mol
LogP0.74
Rot. Bonds12

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

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide (PubChem CID 23646123) has the molecular formula C25H34ClN5O7S2 and a molecular weight of 616.16 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-(methanesulfonamido)ethyl]-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-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide
PubChem CID23646123
Molecular FormulaC25H34ClN5O7S2
Molecular Weight616.16 g/mol
Exact Mass615.16
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(CCNS(C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H34ClN5O7S2/c1-16(2)29(12-10-28-39(4,35)36)24(33)17(3)30-11-9-22(25(30)34)31(15-23(27)32)40(37,38)21-8-6-18-13-20(26)7-5-19(18)14-21/h5-8,13-14,16-17,22,28H,9-12,15H2,1-4H3,(H2,27,32)/t17-,22-/m0/s1
InChIKeyAAIIKBIMTIKSKH-JTSKRJEESA-N
XLogP0.74
TPSA167.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.16
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]-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-(methanesulfonamido)ethyl]-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-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide (CID 23646123) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]-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-(methanesulfonamido)ethyl]-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-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide is CC(C)N(CCNS(C)(=O)=O)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-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide?
The InChIKey is AAIIKBIMTIKSKH-JTSKRJEESA-N. The full InChI is InChI=1S/C25H34ClN5O7S2/c1-16(2)29(12-10-28-39(4,35)36)24(33)17(3)30-11-9-22(25(30)34)31(15-23(27)32)40(37,38)21-8-6-18-13-20(26)7-5-19(18)14-21/h5-8,13-14,16-17,22,28H,9-12,15H2,1-4H3,(H2,27,32)/t17-,22-/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-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide has a molecular weight of 616.16 g/mol, XLogP of 0.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-(methanesulfonamido)ethyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 23646123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).