N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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

C56H84N12O16 — CID 78094872

About N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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

N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 78094872) has the molecular formula C56H84N12O16 and a molecular weight of 1181.36 g/mol. Its IUPAC name is N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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: N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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: 78094872
• Molecular Formula: C56H84N12O16
• Molecular Weight: 1181.36 g/mol
• Exact Mass: 1180.61
• IUPAC Name: N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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: CC=C(NC(=O)CC(O)CCCCCCCCCCC)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(=CC)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(Cc2cnc[nH]2)C(=O)OC1C
• InChI: InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78)
• InChIKey: GXSYDPCLPOIUNM-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 440.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.36
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 78094872) is N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 CC=C(NC(=O)CC(O)CCCCCCCCCCC)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(=CC)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(Cc2cnc[nH]2)C(=O)OC1C.

What is the InChIKey of N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 GXSYDPCLPOIUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N12O16/c1-7-10-11-12-13-14-15-16-17-18-37(72)27-44(74)61-38(8-2)51(78)68-48-33(6)84-56(83)42(26-35-28-58-30-60-35)65-53(80)46(31(4)69)66-45(75)29-59-49(76)40(23-24-43(57)73)63-50(77)39(9-3)62-52(79)41(25-34-19-21-36(71)22-20-34)64-54(81)47(32(5)70)67-55(48)82/h8-9,19-22,28,30-33,37,40-42,46-48,69-72H,7,10-18,23-27,29H2,1-6H3,(H2,57,73)(H,58,60)(H,59,76)(H,61,74)(H,62,79)(H,63,77)(H,64,81)(H,65,80)(H,66,75)(H,67,82)(H,68,78).

What are the key properties of N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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?

N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 1181.36 g/mol, XLogP of -1.39, 24 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-25-methyl-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 78094872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).