(3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide

C64H88N8O20 — CID 42623663

IUPAC(3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide
SMILESN[C@H](CC(=O)NC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@H]5CNC(=O)C[C@@H](N)Cc1ccccc1)O[C@H]4CNC(=O)C[C@@H](N)Cc1ccccc1)O[C@H]3CNC(=O)C[C@@H](N)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C64H88N8O20/c65-37(21-33-13-5-1-6-14-33)25-45(73)69-29-41-57-49(77)53(81)61(85-41)90-58-42(30-70-46(74)26-38(66)22-34-15-7-2-8-16-34)87-63(55(83)51(58)79)92-60-44(32-72-48(76)28-40(68)24-36-19-11-4-12-20-36)88-64(56(84)52(60)80)91-59-43(86-62(89-57)54(82)50(59)78)31-71-47(75)27-39(67)23-35-17-9-3-10-18-35/h1-20,37-44,49-64,77-84H,21-32,65-68H2,(H,69,73)(H,70,74)(H,71,75)(H,72,76)/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKeyDCNWQKQZRYSBKX-POWKULKDSA-N
MW1289.44 g/mol
LogP-4.37
Rot. Bonds24

About (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide

(3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide (PubChem CID 42623663) has the molecular formula C64H88N8O20 and a molecular weight of 1289.44 g/mol. Its IUPAC name is (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide
PubChem CID42623663
Molecular FormulaC64H88N8O20
Molecular Weight1289.44 g/mol
Exact Mass1288.61
IUPAC Name(3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide
SMILESN[C@H](CC(=O)NC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@H]5CNC(=O)C[C@@H](N)Cc1ccccc1)O[C@H]4CNC(=O)C[C@@H](N)Cc1ccccc1)O[C@H]3CNC(=O)C[C@@H](N)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C64H88N8O20/c65-37(21-33-13-5-1-6-14-33)25-45(73)69-29-41-57-49(77)53(81)61(85-41)90-58-42(30-70-46(74)26-38(66)22-34-15-7-2-8-16-34)87-63(55(83)51(58)79)92-60-44(32-72-48(76)28-40(68)24-36-19-11-4-12-20-36)88-64(56(84)52(60)80)91-59-43(86-62(89-57)54(82)50(59)78)31-71-47(75)27-39(67)23-35-17-9-3-10-18-35/h1-20,37-44,49-64,77-84H,21-32,65-68H2,(H,69,73)(H,70,74)(H,71,75)(H,72,76)/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKeyDCNWQKQZRYSBKX-POWKULKDSA-N
XLogP-4.37
TPSA456.16 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.44
LogP ≤ 5-4.37
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Analyze (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide with MolForge

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Related Compounds

(2S)-3-phenyl-2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]propanoic acid
CID 15967200
(2-amino-3-phenylpropyl)urea
CID 137464572
N-[(2R)-2-amino-3-phenylpropyl]-2-phenylacetamide
CID 42645987
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate
CID 15977428
N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylcarbamoyl]phenyl]diazenyl]benzamide
CID 122227707
(3R)-3-amino-4-phenyl-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanamide
CID 167758030
3,4-diamino-N-benzylbutanamide
CID 57016843
3-amino-N-(1-cycloheptyl-3-hydroxypropyl)-4-phenylbutanamide
CID 154868296
(3-amino-4-phenylbutyl)carbamic acid
CID 68670324
3-amino-N,N-dimethyl-4-phenylbutanamide
CID 70115085
N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]ethyl]naphthalene-2-carboxamide
CID 10102948
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide?
The IUPAC name of (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide (CID 42623663) is (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide.
What is the SMILES notation for (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide?
The canonical SMILES for (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide is N[C@H](CC(=O)NC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@H]5CNC(=O)C[C@@H](N)Cc1ccccc1)O[C@H]4CNC(=O)C[C@@H](N)Cc1ccccc1)O[C@H]3CNC(=O)C[C@@H](N)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide?
The InChIKey is DCNWQKQZRYSBKX-POWKULKDSA-N. The full InChI is InChI=1S/C64H88N8O20/c65-37(21-33-13-5-1-6-14-33)25-45(73)69-29-41-57-49(77)53(81)61(85-41)90-58-42(30-70-46(74)26-38(66)22-34-15-7-2-8-16-34)87-63(55(83)51(58)79)92-60-44(32-72-48(76)28-40(68)24-36-19-11-4-12-20-36)88-64(56(84)52(60)80)91-59-43(86-62(89-57)54(82)50(59)78)31-71-47(75)27-39(67)23-35-17-9-3-10-18-35/h1-20,37-44,49-64,77-84H,21-32,65-68H2,(H,69,73)(H,70,74)(H,71,75)(H,72,76)/t37-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1.
What are the key properties of (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide?
(3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide has a molecular weight of 1289.44 g/mol, XLogP of -4.37, 24 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-phenyl-N-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21S,22S,23S,24S,25S,26S,27S,28S)-10,15,20-tris[[[(3S)-3-amino-4-phenylbutanoyl]amino]methyl]-21,22,23,24,25,26,27,28-octahydroxy-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosan-5-yl]methyl]butanamide is sourced from PubChem (CID 42623663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).