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

C25H33ClN6O6S — CID 10196732

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(CCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H33ClN6O6S/c1-15(2)30(11-9-29-25(28)36)23(34)16(3)31-10-8-21(24(31)35)32(14-22(27)33)39(37,38)20-7-5-17-12-19(26)6-4-18(17)13-20/h4-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,33)(H3,28,29,36)/t16-,21-/m0/s1
InChIKeyBRRGSGRWNJJGEB-KKSFZXQISA-N
MW581.10 g/mol
LogP0.86
Rot. Bonds11

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

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide (PubChem CID 10196732) has the molecular formula C25H33ClN6O6S and a molecular weight of 581.10 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-(carbamoylamino)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-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide
PubChem CID10196732
Molecular FormulaC25H33ClN6O6S
Molecular Weight581.10 g/mol
Exact Mass580.19
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(CCNC(N)=O)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H33ClN6O6S/c1-15(2)30(11-9-29-25(28)36)23(34)16(3)31-10-8-21(24(31)35)32(14-22(27)33)39(37,38)20-7-5-17-12-19(26)6-4-18(17)13-20/h4-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,33)(H3,28,29,36)/t16-,21-/m0/s1
InChIKeyBRRGSGRWNJJGEB-KKSFZXQISA-N
XLogP0.86
TPSA176.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.10
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(carbamoylamino)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-(carbamoylamino)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-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide (CID 10196732) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(carbamoylamino)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-(carbamoylamino)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-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide is CC(C)N(CCNC(N)=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-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide?
The InChIKey is BRRGSGRWNJJGEB-KKSFZXQISA-N. The full InChI is InChI=1S/C25H33ClN6O6S/c1-15(2)30(11-9-29-25(28)36)23(34)16(3)31-10-8-21(24(31)35)32(14-22(27)33)39(37,38)20-7-5-17-12-19(26)6-4-18(17)13-20/h4-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,33)(H3,28,29,36)/t16-,21-/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-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide has a molecular weight of 581.10 g/mol, XLogP of 0.86, 11 rotatable bonds, 3 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-(carbamoylamino)ethyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 10196732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).