(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid

C37H49N9O8 — CID 71578013

IUPAC(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C37H49N9O8/c1-24(38-2)34(49)42-29-10-6-7-17-39-32(47)16-13-27-23-46(45-44-27)18-19-54-28-14-11-26(12-15-28)21-31(37(52)53)43-36(51)30(20-25-8-4-3-5-9-25)41-33(48)22-40-35(29)50/h3-5,8-9,11-12,14-15,23-24,29-31,38H,6-7,10,13,16-22H2,1-2H3,(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,51)(H,52,53)/t24-,29-,30-,31-/m0/s1
InChIKeyFCPNVSQITRNOAW-XTPLGNKUSA-N
MW747.85 g/mol
LogP-0.36
Rot. Bonds6

About (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid

(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid (PubChem CID 71578013) has the molecular formula C37H49N9O8 and a molecular weight of 747.85 g/mol. Its IUPAC name is (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid.

Molecular Properties

Compound Name(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid
PubChem CID71578013
Molecular FormulaC37H49N9O8
Molecular Weight747.85 g/mol
Exact Mass747.37
IUPAC Name(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C37H49N9O8/c1-24(38-2)34(49)42-29-10-6-7-17-39-32(47)16-13-27-23-46(45-44-27)18-19-54-28-14-11-26(12-15-28)21-31(37(52)53)43-36(51)30(20-25-8-4-3-5-9-25)41-33(48)22-40-35(29)50/h3-5,8-9,11-12,14-15,23-24,29-31,38H,6-7,10,13,16-22H2,1-2H3,(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,51)(H,52,53)/t24-,29-,30-,31-/m0/s1
InChIKeyFCPNVSQITRNOAW-XTPLGNKUSA-N
XLogP-0.36
TPSA234.77 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid?
The IUPAC name of (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid (CID 71578013) is (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid.
What is the SMILES notation for (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid?
The canonical SMILES for (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.
What is the InChIKey of (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid?
The InChIKey is FCPNVSQITRNOAW-XTPLGNKUSA-N. The full InChI is InChI=1S/C37H49N9O8/c1-24(38-2)34(49)42-29-10-6-7-17-39-32(47)16-13-27-23-46(45-44-27)18-19-54-28-14-11-26(12-15-28)21-31(37(52)53)43-36(51)30(20-25-8-4-3-5-9-25)41-33(48)22-40-35(29)50/h3-5,8-9,11-12,14-15,23-24,29-31,38H,6-7,10,13,16-22H2,1-2H3,(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,43,51)(H,52,53)/t24-,29-,30-,31-/m0/s1.
What are the key properties of (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid?
(17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid has a molecular weight of 747.85 g/mol, XLogP of -0.36, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (17S,23S,26S)-23-benzyl-17-[[(2S)-2-(methylamino)propanoyl]amino]-11,18,21,24-tetraoxo-2-oxa-5,6,7,12,19,22,25-heptazatricyclo[26.2.2.15,8]tritriaconta-1(31),6,8(33),28(32),29-pentaene-26-carboxylic acid is sourced from PubChem (CID 71578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).