(3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide

C62H92N12O20 — CID 10654021

About (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide

(3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide (PubChem CID 10654021) has the molecular formula C62H92N12O20 and a molecular weight of 1325.48 g/mol. Its IUPAC name is (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
• PubChem CID: 10654021
• Molecular Formula: C62H92N12O20
• Molecular Weight: 1325.48 g/mol
• Exact Mass: 1324.66
• IUPAC Name: (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
• SMILES: C/C=C(/NC(=O)C[C@H](O)CCCCCCCCCCC)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N/C(=C/C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@H](C)O[C@@H](C=O)O[C@@H](C=O)CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O[C@@H]1C
• InChI: InChI=1S/C62H92N12O20/c1-8-11-12-13-14-15-16-17-18-19-41(80)28-49(82)67-43(9-2)57(86)73-53-36(5)93-62(91)47(27-39-29-64-34-66-39)71-61(90)54(37(6)92-51(33-77)94-42(31-75)32-76)74(7)50(83)30-65-55(84)45(24-25-48(63)81)69-56(85)44(10-3)68-58(87)46(26-38-20-22-40(79)23-21-38)70-59(88)52(35(4)78)72-60(53)89/h9-10,20-23,29,31,33-37,41-42,45-47,51-54,76,78-80H,8,11-19,24-28,30,32H2,1-7H3,(H2,63,81)(H,64,66)(H,65,84)(H,67,82)(H,68,87)(H,69,85)(H,70,88)(H,71,90)(H,72,89)(H,73,86)/b43-9+,44-10+/t35-,36-,37+,41-,42+,45-,46-,47+,51-,52+,53+,54+/m1/s1
• InChIKey: AIDUEHSTPUZNCX-WBGOASCJSA-N
• XLogP: -1.92
• TPSA: 484.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.48
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide?

The IUPAC name of (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide (CID 10654021) is (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide.

What is the SMILES notation for (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide?

The canonical SMILES for (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide is C/C=C(/NC(=O)C[C@H](O)CCCCCCCCCCC)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N/C(=C/C)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N(C)[C@@H]([C@H](C)O[C@@H](C=O)O[C@@H](C=O)CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O[C@@H]1C.

What is the InChIKey of (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide?

The InChIKey is AIDUEHSTPUZNCX-WBGOASCJSA-N. The full InChI is InChI=1S/C62H92N12O20/c1-8-11-12-13-14-15-16-17-18-19-41(80)28-49(82)67-43(9-2)57(86)73-53-36(5)93-62(91)47(27-39-29-64-34-66-39)71-61(90)54(37(6)92-51(33-77)94-42(31-75)32-76)74(7)50(83)30-65-55(84)45(24-25-48(63)81)69-56(85)44(10-3)68-58(87)46(26-38-20-22-40(79)23-21-38)70-59(88)52(35(4)78)72-60(53)89/h9-10,20-23,29,31,33-37,41-42,45-47,51-54,76,78-80H,8,11-19,24-28,30,32H2,1-7H3,(H2,63,81)(H,64,66)(H,65,84)(H,67,82)(H,68,87)(H,69,85)(H,70,88)(H,71,90)(H,72,89)(H,73,86)/b43-9+,44-10+/t35-,36-,37+,41-,42+,45-,46-,47+,51-,52+,53+,54+/m1/s1.

What are the key properties of (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide?

(3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide has a molecular weight of 1325.48 g/mol, XLogP of -1.92, 31 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethoxy]ethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide is sourced from PubChem (CID 10654021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).