(10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid

C34H42N8O7 — CID 71578011

IUPAC(10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C34H42N8O7/c1-21(35-2)30(43)37-27-19-24-20-41(40-39-24)15-16-49-25-12-10-23(11-13-25)18-28(34(47)48)38-31(44)26(17-22-7-4-3-5-8-22)36-32(45)29-9-6-14-42(29)33(27)46/h3-5,7-8,10-13,20-21,26-29,35H,6,9,14-19H2,1-2H3,(H,36,45)(H,37,43)(H,38,44)(H,47,48)/t21-,26-,27-,28-,29-/m0/s1
InChIKeyLZOJQQWVRUTULN-VRTFYRIBSA-N
MW674.76 g/mol
LogP-0.16
Rot. Bonds6

About (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid

(10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid (PubChem CID 71578011) has the molecular formula C34H42N8O7 and a molecular weight of 674.76 g/mol. Its IUPAC name is (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid.

Molecular Properties

Compound Name(10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid
PubChem CID71578011
Molecular FormulaC34H42N8O7
Molecular Weight674.76 g/mol
Exact Mass674.32
IUPAC Name(10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C34H42N8O7/c1-21(35-2)30(43)37-27-19-24-20-41(40-39-24)15-16-49-25-12-10-23(11-13-25)18-28(34(47)48)38-31(44)26(17-22-7-4-3-5-8-22)36-32(45)29-9-6-14-42(29)33(27)46/h3-5,7-8,10-13,20-21,26-29,35H,6,9,14-19H2,1-2H3,(H,36,45)(H,37,43)(H,38,44)(H,47,48)/t21-,26-,27-,28-,29-/m0/s1
InChIKeyLZOJQQWVRUTULN-VRTFYRIBSA-N
XLogP-0.16
TPSA196.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.76
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid?
The IUPAC name of (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid (CID 71578011) is (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid.
What is the SMILES notation for (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid?
The canonical SMILES for (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1Cc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid?
The InChIKey is LZOJQQWVRUTULN-VRTFYRIBSA-N. The full InChI is InChI=1S/C34H42N8O7/c1-21(35-2)30(43)37-27-19-24-20-41(40-39-24)15-16-49-25-12-10-23(11-13-25)18-28(34(47)48)38-31(44)26(17-22-7-4-3-5-8-22)36-32(45)29-9-6-14-42(29)33(27)46/h3-5,7-8,10-13,20-21,26-29,35H,6,9,14-19H2,1-2H3,(H,36,45)(H,37,43)(H,38,44)(H,47,48)/t21-,26-,27-,28-,29-/m0/s1.
What are the key properties of (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid?
(10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid has a molecular weight of 674.76 g/mol, XLogP of -0.16, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,16S,19S,22S)-19-benzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxylic acid is sourced from PubChem (CID 71578011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).