3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide

C55H74N12O6S2 — CID 139554351

IUPAC3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide
SMILESNC1=NC2C(CSC2CCCCC(=O)NCCCCC(=O)Nc2cc(NC(=O)CCCCNC(=O)CCCCC3SCC4NC(N)NC43)cc(C(=O)NCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)c2)N1
InChIInChI=1S/C55H74N12O6S2/c56-54-63-41-33-74-44(51(41)65-54)17-5-7-19-46(68)58-26-11-9-21-48(70)61-39-29-38(53(73)60-28-25-50(72)67-32-37-15-2-1-13-35(37)23-24-36-14-3-4-16-43(36)67)30-40(31-39)62-49(71)22-10-12-27-59-47(69)20-8-6-18-45-52-42(34-75-45)64-55(57)66-52/h1-4,13-16,23-24,29-31,41-42,44-45,51-52,54,63,65H,5-12,17-22,25-28,32-34,56H2,(H,58,68)(H,59,69)(H,60,73)(H,61,70)(H,62,71)(H3,57,64,66)/b24-23-
InChIKeyIDIKVBKWRPDFSU-VHXPQNKSSA-N
MW1063.41 g/mol
LogP5.15
Rot. Bonds26

About 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide

3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide (PubChem CID 139554351) has the molecular formula C55H74N12O6S2 and a molecular weight of 1063.41 g/mol. Its IUPAC name is 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide
PubChem CID139554351
Molecular FormulaC55H74N12O6S2
Molecular Weight1063.41 g/mol
Exact Mass1062.53
IUPAC Name3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide
SMILESNC1=NC2C(CSC2CCCCC(=O)NCCCCC(=O)Nc2cc(NC(=O)CCCCNC(=O)CCCCC3SCC4NC(N)NC43)cc(C(=O)NCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)c2)N1
InChIInChI=1S/C55H74N12O6S2/c56-54-63-41-33-74-44(51(41)65-54)17-5-7-19-46(68)58-26-11-9-21-48(70)61-39-29-38(53(73)60-28-25-50(72)67-32-37-15-2-1-13-35(37)23-24-36-14-3-4-16-43(36)67)30-40(31-39)62-49(71)22-10-12-27-59-47(69)20-8-6-18-45-52-42(34-75-45)64-55(57)66-52/h1-4,13-16,23-24,29-31,41-42,44-45,51-52,54,63,65H,5-12,17-22,25-28,32-34,56H2,(H,58,68)(H,59,69)(H,60,73)(H,61,70)(H,62,71)(H3,57,64,66)/b24-23-
InChIKeyIDIKVBKWRPDFSU-VHXPQNKSSA-N
XLogP5.15
TPSA266.30 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.41
LogP ≤ 55.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide with MolForge

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Related Compounds

5-[4-[2-(2-acetamidoethoxy)ethoxy]butanoylamino]-1-N,3-N-bis[2-[2-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethyl]benzene-1,3-dicarboxamide
CID 161390392
6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
CID 137203546
3,5-bis[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-methyl-N-(2-prop-2-ynoxyethyl)benzamide
CID 139553902
6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
CID 129149543
benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid
CID 129137903
methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate
CID 146274146
N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide
CID 156890437
(2S)-6-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid
CID 78321188
12-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]ethoxy]ethyl]-8-oxododecanamide;3-[[12-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-8-oxododecanoyl]amino]-5-[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzamide;3-[[12-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]-8-oxododecanoyl]amino]-5-[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;N-[9-[5-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-6-yl]pentanoylamino]-4-oxononyl]-12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanamide
CID 165032107
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate
CID 118336130
3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 135308541

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide?
The IUPAC name of 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide (CID 139554351) is 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide is NC1=NC2C(CSC2CCCCC(=O)NCCCCC(=O)Nc2cc(NC(=O)CCCCNC(=O)CCCCC3SCC4NC(N)NC43)cc(C(=O)NCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)c2)N1.
What is the InChIKey of 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide?
The InChIKey is IDIKVBKWRPDFSU-VHXPQNKSSA-N. The full InChI is InChI=1S/C55H74N12O6S2/c56-54-63-41-33-74-44(51(41)65-54)17-5-7-19-46(68)58-26-11-9-21-48(70)61-39-29-38(53(73)60-28-25-50(72)67-32-37-15-2-1-13-35(37)23-24-36-14-3-4-16-43(36)67)30-40(31-39)62-49(71)22-10-12-27-59-47(69)20-8-6-18-45-52-42(34-75-45)64-55(57)66-52/h1-4,13-16,23-24,29-31,41-42,44-45,51-52,54,63,65H,5-12,17-22,25-28,32-34,56H2,(H,58,68)(H,59,69)(H,60,73)(H,61,70)(H,62,71)(H3,57,64,66)/b24-23-.
What are the key properties of 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide?
3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide has a molecular weight of 1063.41 g/mol, XLogP of 5.15, 26 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-5-[5-[5-(2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoylamino]-N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 139554351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).