(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide

C37H48N8O7S — CID 155174307

IUPAC(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide
SMILESCC(=O)N[C@H]1CCCCn2cc3ccccc3c2SC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C37H48N8O7S/c1-21-32(48)40-23(3)34(50)44-30(36(52)43-29(31(38)47)18-25-12-6-5-7-13-25)20-53-37-27-15-9-8-14-26(27)19-45(37)17-11-10-16-28(42-24(4)46)35(51)41-22(2)33(49)39-21/h5-9,12-15,19,21-23,28-30H,10-11,16-18,20H2,1-4H3,(H2,38,47)(H,39,49)(H,40,48)(H,41,51)(H,42,46)(H,43,52)(H,44,50)/t21-,22-,23-,28-,29-,30-/m0/s1
InChIKeyAEMXKMJNHKPDDJ-LSERJDTNSA-N
MW748.91 g/mol
LogP0.63
Rot. Bonds6

About (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide

(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide (PubChem CID 155174307) has the molecular formula C37H48N8O7S and a molecular weight of 748.91 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide.

Molecular Properties

Compound Name(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide
PubChem CID155174307
Molecular FormulaC37H48N8O7S
Molecular Weight748.91 g/mol
Exact Mass748.34
IUPAC Name(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide
SMILESCC(=O)N[C@H]1CCCCn2cc3ccccc3c2SC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C37H48N8O7S/c1-21-32(48)40-23(3)34(50)44-30(36(52)43-29(31(38)47)18-25-12-6-5-7-13-25)20-53-37-27-15-9-8-14-26(27)19-45(37)17-11-10-16-28(42-24(4)46)35(51)41-22(2)33(49)39-21/h5-9,12-15,19,21-23,28-30H,10-11,16-18,20H2,1-4H3,(H2,38,47)(H,39,49)(H,40,48)(H,41,51)(H,42,46)(H,43,52)(H,44,50)/t21-,22-,23-,28-,29-,30-/m0/s1
InChIKeyAEMXKMJNHKPDDJ-LSERJDTNSA-N
XLogP0.63
TPSA222.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 50.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide with MolForge

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Related Compounds

dimethyl (Z)-2-[(6S,9S,12S,15S,18R)-6-acetamido-18-[[(2S)-1-amino-1-oxo-3-(3H-pyrrol-4-yl)propan-2-yl]carbamoyl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraen-28-yl]but-2-enedioate
CID 165100331
(6S,9S,12S,15R,18S,21S,24R)-6-acetamido-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-34-[(E)-but-2-en-2-yl]-9,12,15,18,21-pentamethyl-7,10,13,16,19,22-hexaoxo-26-thia-1,8,11,17,20,23-hexazatricyclo[25.7.0.028,33]tetratriaconta-27,29,31,33-tetraene-24-carboxamide
CID 164978326
methyl (E)-3-[(6S,9S,12S,15S,18S,21R)-6-acetamido-21-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9,12,15,18-tetramethyl-7,10,13,16,19-pentaoxo-23-thia-1,8,11,14,17-pentazatricyclo[22.7.0.025,30]hentriaconta-24,26,28,30-tetraen-31-yl]but-2-enoate
CID 165100332
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-cyclohexylpiperidine-4-carboxamide
CID 156607431
(4R,7S,10S)-1-amino-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide
CID 138744692
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
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(4S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 162410531
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(naphthalene-2-carbonyl)piperidine-4-carboxamide
CID 18734987
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]acetamide
CID 155562027
(3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide
CID 73353066

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide?
The IUPAC name of (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide (CID 155174307) is (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide.
What is the SMILES notation for (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide?
The canonical SMILES for (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide is CC(=O)N[C@H]1CCCCn2cc3ccccc3c2SC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide?
The InChIKey is AEMXKMJNHKPDDJ-LSERJDTNSA-N. The full InChI is InChI=1S/C37H48N8O7S/c1-21-32(48)40-23(3)34(50)44-30(36(52)43-29(31(38)47)18-25-12-6-5-7-13-25)20-53-37-27-15-9-8-14-26(27)19-45(37)17-11-10-16-28(42-24(4)46)35(51)41-22(2)33(49)39-21/h5-9,12-15,19,21-23,28-30H,10-11,16-18,20H2,1-4H3,(H2,38,47)(H,39,49)(H,40,48)(H,41,51)(H,42,46)(H,43,52)(H,44,50)/t21-,22-,23-,28-,29-,30-/m0/s1.
What are the key properties of (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide?
(6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide has a molecular weight of 748.91 g/mol, XLogP of 0.63, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18R)-6-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-9,12,15-trimethyl-7,10,13,16-tetraoxo-20-thia-1,8,11,14,17-pentazatricyclo[19.7.0.022,27]octacosa-21,23,25,27-tetraene-18-carboxamide is sourced from PubChem (CID 155174307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).