3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide

C30H49N5O6S — CID 166970020

IUPAC3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NSCc1ccc(NC)cc1)OC)N(C)C(=O)CNC=O
InChIInChI=1S/C30H49N5O6S/c1-8-20(2)28(34(5)27(38)17-32-19-36)25(40-6)16-26(37)35-15-9-10-24(35)29(41-7)21(3)30(39)33-42-18-22-11-13-23(31-4)14-12-22/h11-14,19-21,24-25,28-29,31H,8-10,15-18H2,1-7H3,(H,32,36)(H,33,39)
InChIKeyKYAVECXSQVQPLZ-UHFFFAOYSA-N
MW607.82 g/mol
LogP2.66
Rot. Bonds18

About 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide

3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide (PubChem CID 166970020) has the molecular formula C30H49N5O6S and a molecular weight of 607.82 g/mol. Its IUPAC name is 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide
PubChem CID166970020
Molecular FormulaC30H49N5O6S
Molecular Weight607.82 g/mol
Exact Mass607.34
IUPAC Name3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NSCc1ccc(NC)cc1)OC)N(C)C(=O)CNC=O
InChIInChI=1S/C30H49N5O6S/c1-8-20(2)28(34(5)27(38)17-32-19-36)25(40-6)16-26(37)35-15-9-10-24(35)29(41-7)21(3)30(39)33-42-18-22-11-13-23(31-4)14-12-22/h11-14,19-21,24-25,28-29,31H,8-10,15-18H2,1-7H3,(H,32,36)(H,33,39)
InChIKeyKYAVECXSQVQPLZ-UHFFFAOYSA-N
XLogP2.66
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.82
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[2-[[4-(methylamino)phenyl]methylsulfinylamino]-2-oxoethyl]propanamide
CID 166824121
N-[2-[[1-[2-[3-(benzylsulfanylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 145041783
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide
CID 166824102
2-formamido-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 146429268
N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide
CID 130462372
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118066566
2-(dimethylamino)propan-1-ol;3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[1-hydroxy-3-(1,3-thiazol-2-yl)propan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 170794473
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129093110
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
tert-butyl N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate;propane
CID 144873962
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294947

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide?
The IUPAC name of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide (CID 166970020) is 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide.
What is the SMILES notation for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide?
The canonical SMILES for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NSCc1ccc(NC)cc1)OC)N(C)C(=O)CNC=O.
What is the InChIKey of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide?
The InChIKey is KYAVECXSQVQPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O6S/c1-8-20(2)28(34(5)27(38)17-32-19-36)25(40-6)16-26(37)35-15-9-10-24(35)29(41-7)21(3)30(39)33-42-18-22-11-13-23(31-4)14-12-22/h11-14,19-21,24-25,28-29,31H,8-10,15-18H2,1-7H3,(H,32,36)(H,33,39).
What are the key properties of 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide?
3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide has a molecular weight of 607.82 g/mol, XLogP of 2.66, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide is sourced from PubChem (CID 166970020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).