N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C33H40N8O5S2 — CID 70644243

IUPACN-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)NC(=O)CNC(=O)[C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C33H40N8O5S2/c1-3-19(2)39-28(42)18-38-30(44)23(41-32(46)27-16-21-10-5-7-13-25(21)48-27)17-37-29(43)22(11-8-14-36-33(34)35)40-31(45)26-15-20-9-4-6-12-24(20)47-26/h4-7,9-10,12-13,15-16,19,22-23H,3,8,11,14,17-18H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)(H,40,45)(H,41,46)(H4,34,35,36)/t19?,22-,23-/m0/s1
InChIKeyWXRPADVNLHPCLW-MXQSGTKOSA-N
MW692.87 g/mol
LogP2.21
Rot. Bonds16

About N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 70644243) has the molecular formula C33H40N8O5S2 and a molecular weight of 692.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID70644243
Molecular FormulaC33H40N8O5S2
Molecular Weight692.87 g/mol
Exact Mass692.26
IUPAC NameN-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)NC(=O)CNC(=O)[C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C33H40N8O5S2/c1-3-19(2)39-28(42)18-38-30(44)23(41-32(46)27-16-21-10-5-7-13-25(21)48-27)17-37-29(43)22(11-8-14-36-33(34)35)40-31(45)26-15-20-9-4-6-12-24(20)47-26/h4-7,9-10,12-13,15-16,19,22-23H,3,8,11,14,17-18H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)(H,40,45)(H,41,46)(H4,34,35,36)/t19?,22-,23-/m0/s1
InChIKeyWXRPADVNLHPCLW-MXQSGTKOSA-N
XLogP2.21
TPSA209.90 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143993329
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18501143
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
5-(diaminomethylideneamino)-2-(ethylamino)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 177369506
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 70644243) is N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CCC(C)NC(=O)CNC(=O)[C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is WXRPADVNLHPCLW-MXQSGTKOSA-N. The full InChI is InChI=1S/C33H40N8O5S2/c1-3-19(2)39-28(42)18-38-30(44)23(41-32(46)27-16-21-10-5-7-13-25(21)48-27)17-37-29(43)22(11-8-14-36-33(34)35)40-31(45)26-15-20-9-4-6-12-24(20)47-26/h4-7,9-10,12-13,15-16,19,22-23H,3,8,11,14,17-18H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)(H,40,45)(H,41,46)(H4,34,35,36)/t19?,22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 692.87 g/mol, XLogP of 2.21, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70644243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).