3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide

C30H51N5O5S2 — CID 177099452

IUPAC3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
SMILESC#CNC(=O)CCCNC(=O)C(C)(CC(C)C(=O)NC(C)C)CC(C)(CC)C(=O)NCCSSCCNC(=O)C(=C)C
InChIInChI=1S/C30H51N5O5S2/c1-10-29(8,27(39)34-16-18-42-41-17-15-32-25(37)21(3)4)20-30(9,19-23(7)26(38)35-22(5)6)28(40)33-14-12-13-24(36)31-11-2/h2,22-23H,3,10,12-20H2,1,4-9H3,(H,31,36)(H,32,37)(H,33,40)(H,34,39)(H,35,38)
InChIKeyXBXBTSBDRVILIT-UHFFFAOYSA-N
MW625.90 g/mol
LogP3.14
Rot. Bonds21

About 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide

3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide (PubChem CID 177099452) has the molecular formula C30H51N5O5S2 and a molecular weight of 625.90 g/mol. Its IUPAC name is 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
PubChem CID177099452
Molecular FormulaC30H51N5O5S2
Molecular Weight625.90 g/mol
Exact Mass625.33
IUPAC Name3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
SMILESC#CNC(=O)CCCNC(=O)C(C)(CC(C)C(=O)NC(C)C)CC(C)(CC)C(=O)NCCSSCCNC(=O)C(=C)C
InChIInChI=1S/C30H51N5O5S2/c1-10-29(8,27(39)34-16-18-42-41-17-15-32-25(37)21(3)4)20-30(9,19-23(7)26(38)35-22(5)6)28(40)33-14-12-13-24(36)31-11-2/h2,22-23H,3,10,12-20H2,1,4-9H3,(H,31,36)(H,32,37)(H,33,40)(H,34,39)(H,35,38)
InChIKeyXBXBTSBDRVILIT-UHFFFAOYSA-N
XLogP3.14
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.90
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide with MolForge

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Related Compounds

tert-butyl N-[3-[[2,4-dimethyl-2-[2-methyl-3-oxo-3-(propan-2-ylamino)propyl]-4-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethylcarbamoyl]hexanoyl]amino]propyl]carbamate
CID 177099436
1,3,3,4,6,6,7-heptamethyl-7-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-yl-4-N-[3-(3-sulfanylpropanoylamino)propyl]nonane-1,4,7-tricarboxamide
CID 174360808
3-N-[3-[(4-formylbenzoyl)amino]propyl]-1,5-dimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide
CID 177099457
2-ethyl-2,4-dimethyl-N-[3-[[2-[(E)-[(2R,3R,4S)-2,3,4,5,5-pentahydroxypentylidene]amino]oxyacetyl]amino]propyl]-N'-propan-2-ylpentanediamide
CID 123746252
7-(2-methylprop-2-enoylamino)-N-propan-2-ylheptanamide
CID 88906929
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide
CID 118680843
2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
CID 170180850
N-[3-(ethylamino)-3-oxopropyl]-2-methylprop-2-enamide
CID 87413297
N-[3-(5,5-dimethylhexan-3-yloxy)propyl]-2-methylprop-2-enamide
CID 142381966
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide;N-(3-aminopropyl)-2-methylprop-2-enamide;3-sulfanylpropan-1-ol;hydrochloride
CID 160882492
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
The IUPAC name of 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide (CID 177099452) is 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide.
What is the SMILES notation for 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
The canonical SMILES for 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide is C#CNC(=O)CCCNC(=O)C(C)(CC(C)C(=O)NC(C)C)CC(C)(CC)C(=O)NCCSSCCNC(=O)C(=C)C.
What is the InChIKey of 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
The InChIKey is XBXBTSBDRVILIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N5O5S2/c1-10-29(8,27(39)34-16-18-42-41-17-15-32-25(37)21(3)4)20-30(9,19-23(7)26(38)35-22(5)6)28(40)33-14-12-13-24(36)31-11-2/h2,22-23H,3,10,12-20H2,1,4-9H3,(H,31,36)(H,32,37)(H,33,40)(H,34,39)(H,35,38).
What are the key properties of 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide?
3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide has a molecular weight of 625.90 g/mol, XLogP of 3.14, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(ethynylamino)-4-oxobutyl]-1,3,5-trimethyl-5-N-[2-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]ethyl]-1-N-propan-2-ylheptane-1,3,5-tricarboxamide is sourced from PubChem (CID 177099452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).