N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide

C59H78N10O7S2 — CID 174089277

IUPACN-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide
SMILESC=C(OCc1ccccc1)C(OCc1ccccc1)=C(NCCN(CCN)CCN)C(=O)NC(CCCNC(=O)c1ccc(C(O)N2CCSC2=S)c(OCc2ccccc2)c1OCc1ccccc1)CN(CCN)CCN
InChIInChI=1S/C59H78N10O7S2/c1-44(73-40-45-15-6-2-7-16-45)53(74-41-46-17-8-3-9-18-46)52(64-31-36-67(32-26-60)33-27-61)57(71)66-49(39-68(34-28-62)35-29-63)23-14-30-65-56(70)50-24-25-51(58(72)69-37-38-78-59(69)77)55(76-43-48-21-12-5-13-22-48)54(50)75-42-47-19-10-4-11-20-47/h2-13,15-22,24-25,49,58,64,72H,1,14,23,26-43,60-63H2,(H,65,70)(H,66,71)
InChIKeyKPQFLXORLZLXHX-UHFFFAOYSA-N
MW1103.47 g/mol
LogP5.35
Rot. Bonds36

About N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide

N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide (PubChem CID 174089277) has the molecular formula C59H78N10O7S2 and a molecular weight of 1103.47 g/mol. Its IUPAC name is N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide
PubChem CID174089277
Molecular FormulaC59H78N10O7S2
Molecular Weight1103.47 g/mol
Exact Mass1102.55
IUPAC NameN-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide
SMILESC=C(OCc1ccccc1)C(OCc1ccccc1)=C(NCCN(CCN)CCN)C(=O)NC(CCCNC(=O)c1ccc(C(O)N2CCSC2=S)c(OCc2ccccc2)c1OCc1ccccc1)CN(CCN)CCN
InChIInChI=1S/C59H78N10O7S2/c1-44(73-40-45-15-6-2-7-16-45)53(74-41-46-17-8-3-9-18-46)52(64-31-36-67(32-26-60)33-27-61)57(71)66-49(39-68(34-28-62)35-29-63)23-14-30-65-56(70)50-24-25-51(58(72)69-37-38-78-59(69)77)55(76-43-48-21-12-5-13-22-48)54(50)75-42-47-19-10-4-11-20-47/h2-13,15-22,24-25,49,58,64,72H,1,14,23,26-43,60-63H2,(H,65,70)(H,66,71)
InChIKeyKPQFLXORLZLXHX-UHFFFAOYSA-N
XLogP5.35
TPSA241.18 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.47
LogP ≤ 55.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide with MolForge

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Related Compounds

N-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-2,3-bis(phenylmethoxy)-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzamide
CID 129308774
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
tert-butyl N-[2-[2-[2-[[2-phenylmethoxy-3-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 129302795
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
CID 122450517
benzyl 4-[2-acetamidoethyl-[2-acetamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]butanoate
CID 161017499
5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid
CID 69382475
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
benzyl N-[(2S)-1-[2-hydroxyethyl(propyl)amino]hexan-2-yl]carbamate
CID 59693746
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide?
The IUPAC name of N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide (CID 174089277) is N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide.
What is the SMILES notation for N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide?
The canonical SMILES for N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide is C=C(OCc1ccccc1)C(OCc1ccccc1)=C(NCCN(CCN)CCN)C(=O)NC(CCCNC(=O)c1ccc(C(O)N2CCSC2=S)c(OCc2ccccc2)c1OCc1ccccc1)CN(CCN)CCN.
What is the InChIKey of N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide?
The InChIKey is KPQFLXORLZLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H78N10O7S2/c1-44(73-40-45-15-6-2-7-16-45)53(74-41-46-17-8-3-9-18-46)52(64-31-36-67(32-26-60)33-27-61)57(71)66-49(39-68(34-28-62)35-29-63)23-14-30-65-56(70)50-24-25-51(58(72)69-37-38-78-59(69)77)55(76-43-48-21-12-5-13-22-48)54(50)75-42-47-19-10-4-11-20-47/h2-13,15-22,24-25,49,58,64,72H,1,14,23,26-43,60-63H2,(H,65,70)(H,66,71).
What are the key properties of N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide?
N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide has a molecular weight of 1103.47 g/mol, XLogP of 5.35, 36 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-aminoethyl)amino]-4-[[2-[2-[bis(2-aminoethyl)amino]ethylamino]-3,4-bis(phenylmethoxy)penta-2,4-dienoyl]amino]pentyl]-4-[hydroxy-(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]-2,3-bis(phenylmethoxy)benzamide is sourced from PubChem (CID 174089277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).