(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide

C22H31ClN4O4S — CID 3080921

IUPAC(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CCCCN)C(=O)CCl
InChIInChI=1S/C22H31ClN4O4S/c1-15(22(29)25-18(20(28)14-23)10-4-5-13-24)26-32(30,31)21-12-7-8-16-17(21)9-6-11-19(16)27(2)3/h6-9,11-12,15,18,26H,4-5,10,13-14,24H2,1-3H3,(H,25,29)/t15-,18-/m0/s1
InChIKeyVPPOMDLMCYDXIU-YJBOKZPZSA-N
MW483.03 g/mol
LogP1.99
Rot. Bonds12

About (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide

(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide (PubChem CID 3080921) has the molecular formula C22H31ClN4O4S and a molecular weight of 483.03 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
PubChem CID3080921
Molecular FormulaC22H31ClN4O4S
Molecular Weight483.03 g/mol
Exact Mass482.18
IUPAC Name(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CCCCN)C(=O)CCl
InChIInChI=1S/C22H31ClN4O4S/c1-15(22(29)25-18(20(28)14-23)10-4-5-13-24)26-32(30,31)21-12-7-8-16-17(21)9-6-11-19(16)27(2)3/h6-9,11-12,15,18,26H,4-5,10,13-14,24H2,1-3H3,(H,25,29)/t15-,18-/m0/s1
InChIKeyVPPOMDLMCYDXIU-YJBOKZPZSA-N
XLogP1.99
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21155424
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanamide
CID 102509107
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyheptanamide
CID 87562715
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11456681
(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide
CID 155162183
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide (CID 3080921) is (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N[C@@H](CCCCN)C(=O)CCl.
What is the InChIKey of (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide?
The InChIKey is VPPOMDLMCYDXIU-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H31ClN4O4S/c1-15(22(29)25-18(20(28)14-23)10-4-5-13-24)26-32(30,31)21-12-7-8-16-17(21)9-6-11-19(16)27(2)3/h6-9,11-12,15,18,26H,4-5,10,13-14,24H2,1-3H3,(H,25,29)/t15-,18-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide?
(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide has a molecular weight of 483.03 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide is sourced from PubChem (CID 3080921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).