(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide

C50H71N9O12 — CID 163110585

IUPAC(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@H](CCC(=O)NCCCCCNC(C)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C50H71N9O12/c1-7-30(2)45(65)53-28-42(63)57-44-32(4)71-50(70)31(3)54-47(67)39(26-35-16-19-37(61)20-17-35)58(6)49(69)40(27-34-14-10-8-11-15-34)59-29-36(18-23-43(59)64)55-46(66)38(56-48(44)68)21-22-41(62)52-25-13-9-12-24-51-33(5)60/h7-8,10-11,14-17,19-20,31-32,36,38-40,43-44,61,64H,9,12-13,18,21-29H2,1-6H3,(H,51,60)(H,52,62)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,63)/b30-7+/t31-,32+,36-,38+,39-,40-,43+,44-/m0/s1
InChIKeyKTXKDOREQCSHKL-CRLPZXDLSA-N
MW990.17 g/mol
LogP-0.02
Rot. Bonds17

About (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide

(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide (PubChem CID 163110585) has the molecular formula C50H71N9O12 and a molecular weight of 990.17 g/mol. Its IUPAC name is (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide
PubChem CID163110585
Molecular FormulaC50H71N9O12
Molecular Weight990.17 g/mol
Exact Mass989.52
IUPAC Name(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@H](CCC(=O)NCCCCCNC(C)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIInChI=1S/C50H71N9O12/c1-7-30(2)45(65)53-28-42(63)57-44-32(4)71-50(70)31(3)54-47(67)39(26-35-16-19-37(61)20-17-35)58(6)49(69)40(27-34-14-10-8-11-15-34)59-29-36(18-23-43(59)64)55-46(66)38(56-48(44)68)21-22-41(62)52-25-13-9-12-24-51-33(5)60/h7-8,10-11,14-17,19-20,31-32,36,38-40,43-44,61,64H,9,12-13,18,21-29H2,1-6H3,(H,51,60)(H,52,62)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,63)/b30-7+/t31-,32+,36-,38+,39-,40-,43+,44-/m0/s1
InChIKeyKTXKDOREQCSHKL-CRLPZXDLSA-N
XLogP-0.02
TPSA294.01 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide with MolForge

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Related Compounds

(2S)-N-[(2S,5R,8S,11S,12S,15S,18R,21R)-2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
CID 162815616
(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
CID 155802362
N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide
CID 162815613
N-[2-[[(2S,5S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide
CID 177401738
N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]-3-methylbutanamide
CID 139590182
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
CID 152772144
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
CID 162815573
(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 155802436
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
CID 162815572
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
CID 46896925
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid
CID 42638301

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide (CID 163110585) is (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@H](CCC(=O)NCCCCCNC(C)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C.
What is the InChIKey of (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide?
The InChIKey is KTXKDOREQCSHKL-CRLPZXDLSA-N. The full InChI is InChI=1S/C50H71N9O12/c1-7-30(2)45(65)53-28-42(63)57-44-32(4)71-50(70)31(3)54-47(67)39(26-35-16-19-37(61)20-17-35)58(6)49(69)40(27-34-14-10-8-11-15-34)59-29-36(18-23-43(59)64)55-46(66)38(56-48(44)68)21-22-41(62)52-25-13-9-12-24-51-33(5)60/h7-8,10-11,14-17,19-20,31-32,36,38-40,43-44,61,64H,9,12-13,18,21-29H2,1-6H3,(H,51,60)(H,52,62)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,63)/b30-7+/t31-,32+,36-,38+,39-,40-,43+,44-/m0/s1.
What are the key properties of (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide?
(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide has a molecular weight of 990.17 g/mol, XLogP of -0.02, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide is sourced from PubChem (CID 163110585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).