(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid

C35H51N9O7 — CID 118732792

IUPAC(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H51N9O7/c1-23(36-2)31(46)38-26-13-6-8-18-37-30(45)17-16-25-22-43(42-41-25)19-9-7-14-27(35(50)51)39-32(47)28(21-24-11-4-3-5-12-24)40-33(48)29-15-10-20-44(29)34(26)49/h3-5,11-12,22-23,26-29,36H,6-10,13-21H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,50,51)/t23-,26-,27-,28-,29-/m0/s1
InChIKeyBEVFZHLLLQNGJR-CPFNYCBMSA-N
MW709.85 g/mol
LogP0.06
Rot. Bonds6

About (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid

(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid (PubChem CID 118732792) has the molecular formula C35H51N9O7 and a molecular weight of 709.85 g/mol. Its IUPAC name is (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid.

Molecular Properties

Compound Name(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
PubChem CID118732792
Molecular FormulaC35H51N9O7
Molecular Weight709.85 g/mol
Exact Mass709.39
IUPAC Name(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C35H51N9O7/c1-23(36-2)31(46)38-26-13-6-8-18-37-30(45)17-16-25-22-43(42-41-25)19-9-7-14-27(35(50)51)39-32(47)28(21-24-11-4-3-5-12-24)40-33(48)29-15-10-20-44(29)34(26)49/h3-5,11-12,22-23,26-29,36H,6-10,13-21H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,50,51)/t23-,26-,27-,28-,29-/m0/s1
InChIKeyBEVFZHLLLQNGJR-CPFNYCBMSA-N
XLogP0.06
TPSA216.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid with MolForge

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Related Compounds

(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
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CID 71581702
(10S,13S,16S,19R)-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 89570499
2-[(9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
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WO2022103411, Example S31
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(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 44449481
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
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[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[1-(8-phenyloctyl)triazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid?
The IUPAC name of (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid (CID 118732792) is (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid.
What is the SMILES notation for (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid?
The canonical SMILES for (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)CCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid?
The InChIKey is BEVFZHLLLQNGJR-CPFNYCBMSA-N. The full InChI is InChI=1S/C35H51N9O7/c1-23(36-2)31(46)38-26-13-6-8-18-37-30(45)17-16-25-22-43(42-41-25)19-9-7-14-27(35(50)51)39-32(47)28(21-24-11-4-3-5-12-24)40-33(48)29-15-10-20-44(29)34(26)49/h3-5,11-12,22-23,26-29,36H,6-10,13-21H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,50,51)/t23-,26-,27-,28-,29-/m0/s1.
What are the key properties of (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid?
(6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid has a molecular weight of 709.85 g/mol, XLogP of 0.06, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,7,10,16,23,28,29-heptazatricyclo[25.2.1.012,16]triaconta-27(30),28-diene-6-carboxylic acid is sourced from PubChem (CID 118732792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).