N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C35H39F2N11O4 — CID 149317439

IUPACN-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5ccc(OC)cn5)c(F)c4F)cnc23)ccc1C(=O)NCCNC(=O)[C@H](N)[C@H](C)CN=C(N)N
InChIInChI=1S/C35H39F2N11O4/c1-4-20-15-21(5-7-23(20)33(49)42-11-12-43-34(50)30(38)19(2)16-46-35(39)40)47-31-32-45-18-25(48(32)14-13-41-31)24-8-9-26(29(37)28(24)36)52-27-10-6-22(51-3)17-44-27/h5-10,13-15,17-19,30H,4,11-12,16,38H2,1-3H3,(H,41,47)(H,42,49)(H,43,50)(H4,39,40,46)/t19-,30-/m1/s1
InChIKeyXZUCUJNXQRFXFB-HZAQMHFWSA-N
MW715.77 g/mol
LogP3.26
Rot. Bonds15

About N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 149317439) has the molecular formula C35H39F2N11O4 and a molecular weight of 715.77 g/mol. Its IUPAC name is N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
PubChem CID149317439
Molecular FormulaC35H39F2N11O4
Molecular Weight715.77 g/mol
Exact Mass715.32
IUPAC NameN-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5ccc(OC)cn5)c(F)c4F)cnc23)ccc1C(=O)NCCNC(=O)[C@H](N)[C@H](C)CN=C(N)N
InChIInChI=1S/C35H39F2N11O4/c1-4-20-15-21(5-7-23(20)33(49)42-11-12-43-34(50)30(38)19(2)16-46-35(39)40)47-31-32-45-18-25(48(32)14-13-41-31)24-8-9-26(29(37)28(24)36)52-27-10-6-22(51-3)17-44-27/h5-10,13-15,17-19,30H,4,11-12,16,38H2,1-3H3,(H,41,47)(H,42,49)(H,43,50)(H4,39,40,46)/t19-,30-/m1/s1
InChIKeyXZUCUJNXQRFXFB-HZAQMHFWSA-N
XLogP3.26
TPSA222.19 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 149317439) is N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccc(OC)cn5)c(F)c4F)cnc23)ccc1C(=O)NCCNC(=O)[C@H](N)[C@H](C)CN=C(N)N.
What is the InChIKey of N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The InChIKey is XZUCUJNXQRFXFB-HZAQMHFWSA-N. The full InChI is InChI=1S/C35H39F2N11O4/c1-4-20-15-21(5-7-23(20)33(49)42-11-12-43-34(50)30(38)19(2)16-46-35(39)40)47-31-32-45-18-25(48(32)14-13-41-31)24-8-9-26(29(37)28(24)36)52-27-10-6-22(51-3)17-44-27/h5-10,13-15,17-19,30H,4,11-12,16,38H2,1-3H3,(H,41,47)(H,42,49)(H,43,50)(H4,39,40,46)/t19-,30-/m1/s1.
What are the key properties of N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 715.77 g/mol, XLogP of 3.26, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3R)-2-amino-4-(diaminomethylideneamino)-3-methylbutanoyl]amino]ethyl]-4-[[3-[2,3-difluoro-4-[(5-methoxy-2-pyridinyl)oxy]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 149317439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).