N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide

C61H93N21O10S2 — CID 158257855

IUPACN-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide
SMILES[H]/N=C(\N)CCCOc1c(OCCN=C(N)N)cccc1-c1ccc(CNC(=O)CCSSCCC(=O)NCc2ccc(-c3cccc(OCCN=C(N)N)c3OCCC/C(N)=N/[H])c(OCC/N=C(\C)N)c2OCCC/C(N)=N/[H])c(OCCC/C(N)=N/[H])c1OCCN=C(N)N
InChIInChI=1S/C61H93N21O10S2/c1-38(62)77-22-32-91-57-43(41-8-2-10-45(85-30-23-78-59(71)72)55(41)89-28-6-14-49(67)68)18-16-39(53(57)87-26-4-12-47(63)64)36-81-51(83)20-34-93-94-35-21-52(84)82-37-40-17-19-44(58(92-33-25-80-61(75)76)54(40)88-27-5-13-48(65)66)42-9-3-11-46(86-31-24-79-60(73)74)56(42)90-29-7-15-50(69)70/h2-3,8-11,16-19H,4-7,12-15,20-37H2,1H3,(H2,62,77)(H3,63,64)(H3,65,66)(H3,67,68)(H3,69,70)(H,81,83)(H,82,84)(H4,71,72,78)(H4,73,74,79)(H4,75,76,80)
InChIKeyJWEDRBJYTSHPGB-UHFFFAOYSA-N
MW1344.69 g/mol
LogP3.21
Rot. Bonds49

About N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide

N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide (PubChem CID 158257855) has the molecular formula C61H93N21O10S2 and a molecular weight of 1344.69 g/mol. Its IUPAC name is N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide.

Molecular Properties

Compound NameN-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide
PubChem CID158257855
Molecular FormulaC61H93N21O10S2
Molecular Weight1344.69 g/mol
Exact Mass1343.69
IUPAC NameN-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide
SMILES[H]/N=C(\N)CCCOc1c(OCCN=C(N)N)cccc1-c1ccc(CNC(=O)CCSSCCC(=O)NCc2ccc(-c3cccc(OCCN=C(N)N)c3OCCC/C(N)=N/[H])c(OCC/N=C(\C)N)c2OCCC/C(N)=N/[H])c(OCCC/C(N)=N/[H])c1OCCN=C(N)N
InChIInChI=1S/C61H93N21O10S2/c1-38(62)77-22-32-91-57-43(41-8-2-10-45(85-30-23-78-59(71)72)55(41)89-28-6-14-49(67)68)18-16-39(53(57)87-26-4-12-47(63)64)36-81-51(83)20-34-93-94-35-21-52(84)82-37-40-17-19-44(58(92-33-25-80-61(75)76)54(40)88-27-5-13-48(65)66)42-9-3-11-46(86-31-24-79-60(73)74)56(42)90-29-7-15-50(69)70/h2-3,8-11,16-19H,4-7,12-15,20-37H2,1H3,(H2,62,77)(H3,63,64)(H3,65,66)(H3,67,68)(H3,69,70)(H,81,83)(H,82,84)(H4,71,72,78)(H4,73,74,79)(H4,75,76,80)
InChIKeyJWEDRBJYTSHPGB-UHFFFAOYSA-N
XLogP3.21
TPSA563.10 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds49
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.69
LogP ≤ 53.21
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide?
The IUPAC name of N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide (CID 158257855) is N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide.
What is the SMILES notation for N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide?
The canonical SMILES for N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide is [H]/N=C(\N)CCCOc1c(OCCN=C(N)N)cccc1-c1ccc(CNC(=O)CCSSCCC(=O)NCc2ccc(-c3cccc(OCCN=C(N)N)c3OCCC/C(N)=N/[H])c(OCC/N=C(\C)N)c2OCCC/C(N)=N/[H])c(OCCC/C(N)=N/[H])c1OCCN=C(N)N.
What is the InChIKey of N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide?
The InChIKey is JWEDRBJYTSHPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H93N21O10S2/c1-38(62)77-22-32-91-57-43(41-8-2-10-45(85-30-23-78-59(71)72)55(41)89-28-6-14-49(67)68)18-16-39(53(57)87-26-4-12-47(63)64)36-81-51(83)20-34-93-94-35-21-52(84)82-37-40-17-19-44(58(92-33-25-80-61(75)76)54(40)88-27-5-13-48(65)66)42-9-3-11-46(86-31-24-79-60(73)74)56(42)90-29-7-15-50(69)70/h2-3,8-11,16-19H,4-7,12-15,20-37H2,1H3,(H2,62,77)(H3,63,64)(H3,65,66)(H3,67,68)(H3,69,70)(H,81,83)(H,82,84)(H4,71,72,78)(H4,73,74,79)(H4,75,76,80).
What are the key properties of N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide?
N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide has a molecular weight of 1344.69 g/mol, XLogP of 3.21, 49 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(1-aminoethylideneamino)ethoxy]-2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]phenyl]methyl]-3-[[3-[[2-(4-amino-4-iminobutoxy)-4-[2-(4-amino-4-iminobutoxy)-3-[2-(diaminomethylideneamino)ethoxy]phenyl]-3-[2-(diaminomethylideneamino)ethoxy]phenyl]methylamino]-3-oxopropyl]disulfanyl]propanamide is sourced from PubChem (CID 158257855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).