(2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C35H46F3N9O4 — CID 146217989

IUPAC(2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C35H46F3N9O4/c36-35(37,38)29-20-26(21-30(45-29)47-17-3-6-28(47)32(49)42-16-12-24-8-10-25(22-39)11-9-24)46-18-13-23(14-19-46)4-1-7-31(48)44-27(33(50)51)5-2-15-43-34(40)41/h8-11,20-21,23,27-28H,1-7,12-19H2,(H,42,49)(H,44,48)(H,50,51)(H4,40,41,43)/t27-,28-/m0/s1
InChIKeyGYXYENHCMSYVNQ-NSOVKSMOSA-N
MW713.81 g/mol
LogP3.31
Rot. Bonds16

About (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 146217989) has the molecular formula C35H46F3N9O4 and a molecular weight of 713.81 g/mol. Its IUPAC name is (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID146217989
Molecular FormulaC35H46F3N9O4
Molecular Weight713.81 g/mol
Exact Mass713.36
IUPAC Name(2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C35H46F3N9O4/c36-35(37,38)29-20-26(21-30(45-29)47-17-3-6-28(47)32(49)42-16-12-24-8-10-25(22-39)11-9-24)46-18-13-23(14-19-46)4-1-7-31(48)44-27(33(50)51)5-2-15-43-34(40)41/h8-11,20-21,23,27-28H,1-7,12-19H2,(H,42,49)(H,44,48)(H,50,51)(H4,40,41,43)/t27-,28-/m0/s1
InChIKeyGYXYENHCMSYVNQ-NSOVKSMOSA-N
XLogP3.31
TPSA203.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.81
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[[2-[4-[1-[2-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 146217728
2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 146217868
2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]ethanesulfonic acid
CID 146217583
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217917
methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate
CID 146217647
2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid
CID 146217774
2-[[4-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]phenyl]methoxy]acetic acid
CID 146218136
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 158168644
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
2-[3-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]ethanesulfonic acid
CID 146218449
(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218086
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 146217989) is (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is GYXYENHCMSYVNQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H46F3N9O4/c36-35(37,38)29-20-26(21-30(45-29)47-17-3-6-28(47)32(49)42-16-12-24-8-10-25(22-39)11-9-24)46-18-13-23(14-19-46)4-1-7-31(48)44-27(33(50)51)5-2-15-43-34(40)41/h8-11,20-21,23,27-28H,1-7,12-19H2,(H,42,49)(H,44,48)(H,50,51)(H4,40,41,43)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 713.81 g/mol, XLogP of 3.31, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[1-[2-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 146217989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).