(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid

C37H47N9O7 — CID 71528757

IUPAC(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
InChIInChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29-,30-,32-/m0/s1
InChIKeyNYEKMUKTEVUDDH-PDKMNWOWSA-N
MW729.84 g/mol
LogP0.59
Rot. Bonds8

About (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid

(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid (PubChem CID 71528757) has the molecular formula C37H47N9O7 and a molecular weight of 729.84 g/mol. Its IUPAC name is (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid.

Molecular Properties

Compound Name(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
PubChem CID71528757
Molecular FormulaC37H47N9O7
Molecular Weight729.84 g/mol
Exact Mass729.36
IUPAC Name(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
InChIInChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29-,30-,32-/m0/s1
InChIKeyNYEKMUKTEVUDDH-PDKMNWOWSA-N
XLogP0.59
TPSA216.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.84
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
The IUPAC name of (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid (CID 71528757) is (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid.
What is the SMILES notation for (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
The canonical SMILES for (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-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](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C.
What is the InChIKey of (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
The InChIKey is NYEKMUKTEVUDDH-PDKMNWOWSA-N. The full InChI is InChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29-,30-,32-/m0/s1.
What are the key properties of (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid?
(10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid has a molecular weight of 729.84 g/mol, XLogP of 0.59, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S,19S)-16-benzyl-12-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxylic acid is sourced from PubChem (CID 71528757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).