(8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid

C40H48N8O7 — CID 71570901

IUPAC(8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C
InChIInChI=1S/C40H48N8O7/c1-23(41-5)35(49)44-34(40(2,3)4)38(52)47-21-29-19-33(47)37(51)42-31(18-25-10-13-26-8-6-7-9-27(26)16-25)36(50)43-32(39(53)54)17-24-11-14-30(15-12-24)55-22-28-20-48(29)46-45-28/h6-16,20,23,29,31-34,41H,17-19,21-22H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,53,54)/t23-,29-,31-,32-,33-,34+/m0/s1
InChIKeyHKGORXHRSOVEDA-UXFYTWOCSA-N
MW752.87 g/mol
LogP2.14
Rot. Bonds7

About (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid

(8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid (PubChem CID 71570901) has the molecular formula C40H48N8O7 and a molecular weight of 752.87 g/mol. Its IUPAC name is (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
PubChem CID71570901
Molecular FormulaC40H48N8O7
Molecular Weight752.87 g/mol
Exact Mass752.36
IUPAC Name(8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C
InChIInChI=1S/C40H48N8O7/c1-23(41-5)35(49)44-34(40(2,3)4)38(52)47-21-29-19-33(47)37(51)42-31(18-25-10-13-26-8-6-7-9-27(26)16-25)36(50)43-32(39(53)54)17-24-11-14-30(15-12-24)55-22-28-20-48(29)46-45-28/h6-16,20,23,29,31-34,41H,17-19,21-22H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,53,54)/t23-,29-,31-,32-,33-,34+/m0/s1
InChIKeyHKGORXHRSOVEDA-UXFYTWOCSA-N
XLogP2.14
TPSA196.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.87
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?
The IUPAC name of (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid (CID 71570901) is (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid.
What is the SMILES notation for (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?
The canonical SMILES for (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C.
What is the InChIKey of (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?
The InChIKey is HKGORXHRSOVEDA-UXFYTWOCSA-N. The full InChI is InChI=1S/C40H48N8O7/c1-23(41-5)35(49)44-34(40(2,3)4)38(52)47-21-29-19-33(47)37(51)42-31(18-25-10-13-26-8-6-7-9-27(26)16-25)36(50)43-32(39(53)54)17-24-11-14-30(15-12-24)55-22-28-20-48(29)46-45-28/h6-16,20,23,29,31-34,41H,17-19,21-22H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,53,54)/t23-,29-,31-,32-,33-,34+/m0/s1.
What are the key properties of (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?
(8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid has a molecular weight of 752.87 g/mol, XLogP of 2.14, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S,17S)-10-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid is sourced from PubChem (CID 71570901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).