(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide

C35H47N7O7 — CID 54764848

IUPAC(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H47N7O7/c1-20-15-23(43)16-21(2)24(20)18-25(36)32(46)40-27-19-30(44)38-13-7-6-11-26(31(37)45)39-34(48)29-12-8-14-42(29)35(49)28(41-33(27)47)17-22-9-4-3-5-10-22/h3-5,9-10,15-16,25-29,43H,6-8,11-14,17-19,36H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)/t25-,26-,27+,28-,29+/m0/s1
InChIKeyQNSFCPHPWOIVJJ-WNJKUOTESA-N
MW677.80 g/mol
LogP-0.26
Rot. Bonds7

About (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide

(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide (PubChem CID 54764848) has the molecular formula C35H47N7O7 and a molecular weight of 677.80 g/mol. Its IUPAC name is (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide.

Molecular Properties

Compound Name(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide
PubChem CID54764848
Molecular FormulaC35H47N7O7
Molecular Weight677.80 g/mol
Exact Mass677.35
IUPAC Name(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H47N7O7/c1-20-15-23(43)16-21(2)24(20)18-25(36)32(46)40-27-19-30(44)38-13-7-6-11-26(31(37)45)39-34(48)29-12-8-14-42(29)35(49)28(41-33(27)47)17-22-9-4-3-5-10-22/h3-5,9-10,15-16,25-29,43H,6-8,11-14,17-19,36H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)/t25-,26-,27+,28-,29+/m0/s1
InChIKeyQNSFCPHPWOIVJJ-WNJKUOTESA-N
XLogP-0.26
TPSA226.05 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 5-0.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(3S,6R,15R)-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]propanamide
CID 10508516
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10815848
(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10534039
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-7-benzyl-5-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
CID 44817585
(3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide
CID 73354709
(2S)-N-[(10S,19S,26S)-10,26-dibenzyl-19-[[(2S)-2-(methylamino)propanoyl]amino]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24,27-hexazatricyclo[27.3.0.013,17]dotriacontan-3-yl]-2-(methylamino)propanamide
CID 135216822
(2S)-2-amino-N-[(3S,6R,12S,15R)-12,13-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 102247382
(3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
CID 16724127
acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 73353231
2-[(1R,7S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(4-aminobutyl)-43-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-10-(2-amino-2-oxoethyl)-13-benzyl-19-carbamoyl-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-16-yl]acetic acid
CID 172652856

Frequently Asked Questions

What is the IUPAC name of (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide?
The IUPAC name of (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide (CID 54764848) is (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide.
What is the SMILES notation for (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide?
The canonical SMILES for (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide?
The InChIKey is QNSFCPHPWOIVJJ-WNJKUOTESA-N. The full InChI is InChI=1S/C35H47N7O7/c1-20-15-23(43)16-21(2)24(20)18-25(36)32(46)40-27-19-30(44)38-13-7-6-11-26(31(37)45)39-34(48)29-12-8-14-42(29)35(49)28(41-33(27)47)17-22-9-4-3-5-10-22/h3-5,9-10,15-16,25-29,43H,6-8,11-14,17-19,36H2,1-2H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,46)(H,41,47)/t25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide?
(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide has a molecular weight of 677.80 g/mol, XLogP of -0.26, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide is sourced from PubChem (CID 54764848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).