(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide

C27H34ClN5O7S — CID 87979635

IUPAC(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@@H](C(=O)N(C)CCN1CCOCC1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2c(C=O)ccc3cc(Cl)ccc23)C1=O
InChIInChI=1S/C27H34ClN5O7S/c1-18(26(36)30(2)9-10-31-11-13-40-14-12-31)32-8-7-23(27(32)37)33(16-24(29)35)41(38,39)25-20(17-34)4-3-19-15-21(28)5-6-22(19)25/h3-6,15,17-18,23H,7-14,16H2,1-2H3,(H2,29,35)/t18-,23-/m0/s1
InChIKeyYKTYYFCBHVBRRU-MBSDFSHPSA-N
MW608.12 g/mol
LogP0.56
Rot. Bonds11

About (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide

(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 87979635) has the molecular formula C27H34ClN5O7S and a molecular weight of 608.12 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID87979635
Molecular FormulaC27H34ClN5O7S
Molecular Weight608.12 g/mol
Exact Mass607.19
IUPAC Name(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@@H](C(=O)N(C)CCN1CCOCC1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2c(C=O)ccc3cc(Cl)ccc23)C1=O
InChIInChI=1S/C27H34ClN5O7S/c1-18(26(36)30(2)9-10-31-11-13-40-14-12-31)32-8-7-23(27(32)37)33(16-24(29)35)41(38,39)25-20(17-34)4-3-19-15-21(28)5-6-22(19)25/h3-6,15,17-18,23H,7-14,16H2,1-2H3,(H2,29,35)/t18-,23-/m0/s1
InChIKeyYKTYYFCBHVBRRU-MBSDFSHPSA-N
XLogP0.56
TPSA150.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.12
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide (CID 87979635) is (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide is C[C@@H](C(=O)N(C)CCN1CCOCC1)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2c(C=O)ccc3cc(Cl)ccc23)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is YKTYYFCBHVBRRU-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H34ClN5O7S/c1-18(26(36)30(2)9-10-31-11-13-40-14-12-31)32-8-7-23(27(32)37)33(16-24(29)35)41(38,39)25-20(17-34)4-3-19-15-21(28)5-6-22(19)25/h3-6,15,17-18,23H,7-14,16H2,1-2H3,(H2,29,35)/t18-,23-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide?
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 608.12 g/mol, XLogP of 0.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloro-2-formylnaphthalen-1-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 87979635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).