2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid

C78H114Cl2N22O18 — CID 134147446

IUPAC2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC(=O)O)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C78H114Cl2N22O18/c79-59-7-9-65-63(51-59)71(93-75(91-65)95-73(81)82)57-3-1-5-61(49-57)101-23-19-97(20-24-101)27-35-117-43-47-119-45-41-115-33-15-89-77(109)87-13-31-113-39-37-111-29-11-85-67(103)53-99(55-69(105)106)17-18-100(56-70(107)108)54-68(104)86-12-30-112-38-40-114-32-14-88-78(110)90-16-34-116-42-46-120-48-44-118-36-28-98-21-25-102(26-22-98)62-6-2-4-58(50-62)72-64-52-60(80)8-10-66(64)92-76(94-72)96-74(83)84/h1-10,49-52H,11-48,53-56H2,(H,85,103)(H,86,104)(H,105,106)(H,107,108)(H2,87,89,109)(H2,88,90,110)(H4,81,82,91,93,95)(H4,83,84,92,94,96)
InChIKeyDDZLBQLMAQMADV-UHFFFAOYSA-N
MW1718.81 g/mol
LogP0.74
Rot. Bonds59

About 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 134147446) has the molecular formula C78H114Cl2N22O18 and a molecular weight of 1718.81 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID134147446
Molecular FormulaC78H114Cl2N22O18
Molecular Weight1718.81 g/mol
Exact Mass1716.81
IUPAC Name2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESNC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC(=O)O)CC3)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C78H114Cl2N22O18/c79-59-7-9-65-63(51-59)71(93-75(91-65)95-73(81)82)57-3-1-5-61(49-57)101-23-19-97(20-24-101)27-35-117-43-47-119-45-41-115-33-15-89-77(109)87-13-31-113-39-37-111-29-11-85-67(103)53-99(55-69(105)106)17-18-100(56-70(107)108)54-68(104)86-12-30-112-38-40-114-32-14-88-78(110)90-16-34-116-42-46-120-48-44-118-36-28-98-21-25-102(26-22-98)62-6-2-4-58(50-62)72-64-52-60(80)8-10-66(64)92-76(94-72)96-74(83)84/h1-10,49-52H,11-48,53-56H2,(H,85,103)(H,86,104)(H,105,106)(H,107,108)(H2,87,89,109)(H2,88,90,110)(H4,81,82,91,93,95)(H4,83,84,92,94,96)
InChIKeyDDZLBQLMAQMADV-UHFFFAOYSA-N
XLogP0.74
TPSA507.16 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds59
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.81
LogP ≤ 50.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid (CID 134147446) is 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid is NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC(=O)O)CC3)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is DDZLBQLMAQMADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H114Cl2N22O18/c79-59-7-9-65-63(51-59)71(93-75(91-65)95-73(81)82)57-3-1-5-61(49-57)101-23-19-97(20-24-101)27-35-117-43-47-119-45-41-115-33-15-89-77(109)87-13-31-113-39-37-111-29-11-85-67(103)53-99(55-69(105)106)17-18-100(56-70(107)108)54-68(104)86-12-30-112-38-40-114-32-14-88-78(110)90-16-34-116-42-46-120-48-44-118-36-28-98-21-25-102(26-22-98)62-6-2-4-58(50-62)72-64-52-60(80)8-10-66(64)92-76(94-72)96-74(83)84/h1-10,49-52H,11-48,53-56H2,(H,85,103)(H,86,104)(H,105,106)(H,107,108)(H2,87,89,109)(H2,88,90,110)(H4,81,82,91,93,95)(H4,83,84,92,94,96).
What are the key properties of 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 1718.81 g/mol, XLogP of 0.74, 59 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 134147446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).