(7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C38H49FN8O4 — CID 169411453

IUPAC(7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)Cn2nc(CC3CC3)nc2[C@H](N)Cc2ccccc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C38H49FN8O4/c1-24(2)31-21-45(35(49)23-47-36(43-33(44-47)20-27-12-13-27)30(40)19-25-8-4-3-5-9-25)22-34(48)41-16-6-10-26-14-15-29(39)28(18-26)38(51)46-17-7-11-32(46)37(50)42-31/h3-5,8-9,14-15,18,24,27,30-32H,6-7,10-13,16-17,19-23,40H2,1-2H3,(H,41,48)(H,42,50)/t30-,31+,32+/m1/s1
InChIKeyFWZNOQGFGXDJBG-RTOKGZNSSA-N
MW700.86 g/mol
LogP2.95
Rot. Bonds8

About (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169411453) has the molecular formula C38H49FN8O4 and a molecular weight of 700.86 g/mol. Its IUPAC name is (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169411453
Molecular FormulaC38H49FN8O4
Molecular Weight700.86 g/mol
Exact Mass700.39
IUPAC Name(7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(C(=O)Cn2nc(CC3CC3)nc2[C@H](N)Cc2ccccc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C38H49FN8O4/c1-24(2)31-21-45(35(49)23-47-36(43-33(44-47)20-27-12-13-27)30(40)19-25-8-4-3-5-9-25)22-34(48)41-16-6-10-26-14-15-29(39)28(18-26)38(51)46-17-7-11-32(46)37(50)42-31/h3-5,8-9,14-15,18,24,27,30-32H,6-7,10-13,16-17,19-23,40H2,1-2H3,(H,41,48)(H,42,50)/t30-,31+,32+/m1/s1
InChIKeyFWZNOQGFGXDJBG-RTOKGZNSSA-N
XLogP2.95
TPSA155.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.86
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169411453) is (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(C(=O)Cn2nc(CC3CC3)nc2[C@H](N)Cc2ccccc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is FWZNOQGFGXDJBG-RTOKGZNSSA-N. The full InChI is InChI=1S/C38H49FN8O4/c1-24(2)31-21-45(35(49)23-47-36(43-33(44-47)20-27-12-13-27)30(40)19-25-8-4-3-5-9-25)22-34(48)41-16-6-10-26-14-15-29(39)28(18-26)38(51)46-17-7-11-32(46)37(50)42-31/h3-5,8-9,14-15,18,24,27,30-32H,6-7,10-13,16-17,19-23,40H2,1-2H3,(H,41,48)(H,42,50)/t30-,31+,32+/m1/s1.
What are the key properties of (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 700.86 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-12-[2-[5-[(1R)-1-amino-2-phenylethyl]-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]acetyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169411453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).