(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C31H26F3N5O5 — CID 162322483

IUPAC(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1CCCN1CC1Cc2cccc3c4c5c(c6c7ccccc7[nH]c6c4n(c23)C1)C(=O)NC5=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25N5O3.C2HF3O2/c30-27(35)19-9-4-10-33(19)12-14-11-15-5-3-7-17-21-23-22(28(36)32-29(23)37)20-16-6-1-2-8-18(16)31-24(20)26(21)34(13-14)25(15)17;3-2(4,5)1(6)7/h1-3,5-8,14,19,31H,4,9-13H2,(H2,30,35)(H,32,36,37);(H,6,7)/t14?,19-;/m0./s1
InChIKeyOXQDHHIFCMQCJM-XEJVECFOSA-N
MW605.57 g/mol
LogP4.07
Rot. Bonds3

About (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162322483) has the molecular formula C31H26F3N5O5 and a molecular weight of 605.57 g/mol. Its IUPAC name is (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162322483
Molecular FormulaC31H26F3N5O5
Molecular Weight605.57 g/mol
Exact Mass605.19
IUPAC Name(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1CCCN1CC1Cc2cccc3c4c5c(c6c7ccccc7[nH]c6c4n(c23)C1)C(=O)NC5=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25N5O3.C2HF3O2/c30-27(35)19-9-4-10-33(19)12-14-11-15-5-3-7-17-21-23-22(28(36)32-29(23)37)20-16-6-1-2-8-18(16)31-24(20)26(21)34(13-14)25(15)17;3-2(4,5)1(6)7/h1-3,5-8,14,19,31H,4,9-13H2,(H2,30,35)(H,32,36,37);(H,6,7)/t14?,19-;/m0./s1
InChIKeyOXQDHHIFCMQCJM-XEJVECFOSA-N
XLogP4.07
TPSA150.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.57
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

formamide;24-(pyrrolidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione;hydroiodide
CID 142070217
3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid
CID 59121588
7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride
CID 5330702
1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
CID 5330644
[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride
CID 157472982
(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride
CID 162336280
tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 90898927
14-methyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 20765479
3-[(2S)-oxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 70790552
3-[(2R)-oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 126692364
3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 139953974
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163343391

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 162322483) is (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@@H]1CCCN1CC1Cc2cccc3c4c5c(c6c7ccccc7[nH]c6c4n(c23)C1)C(=O)NC5=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OXQDHHIFCMQCJM-XEJVECFOSA-N. The full InChI is InChI=1S/C29H25N5O3.C2HF3O2/c30-27(35)19-9-4-10-33(19)12-14-11-15-5-3-7-17-21-23-22(28(36)32-29(23)37)20-16-6-1-2-8-18(16)31-24(20)26(21)34(13-14)25(15)17;3-2(4,5)1(6)7/h1-3,5-8,14,19,31H,4,9-13H2,(H2,30,35)(H,32,36,37);(H,6,7)/t14?,19-;/m0./s1.
What are the key properties of (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.57 g/mol, XLogP of 4.07, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162322483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).