(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C55H87N11O14S — CID 155802015

About (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 155802015) has the molecular formula C55H87N11O14S and a molecular weight of 1158.43 g/mol. Its IUPAC name is (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 155802015
• Molecular Formula: C55H87N11O14S
• Molecular Weight: 1158.43 g/mol
• Exact Mass: 1157.62
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(CSC[C@H](N)C(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
• InChI: InChI=1S/C55H87N11O14S/c1-29(2)23-40-49(71)63-41(24-30(3)4)50(72)65-45(54(78)79)34(8)47(69)61-38(17-14-22-59-55(57)58)48(70)60-37(19-18-31(5)25-32(6)43(80-10)26-35-15-12-11-13-16-35)33(7)46(68)62-39(53(76)77)20-21-44(67)66(9)42(51(73)64-40)28-81-27-36(56)52(74)75/h11-13,15-16,18-19,25,29-30,32-34,36-43,45H,14,17,20-24,26-28,56H2,1-10H3,(H,60,70)(H,61,69)(H,62,68)(H,63,71)(H,64,73)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,57,58,59)/b19-18+,31-25+/t32-,33-,34-,36-,37-,38-,39+,40+,41-,42?,43-,45+/m0/s1
• InChIKey: CMGBBWNITZBJCW-QRELNUNZSA-N
• XLogP: 0.64
• TPSA: 406.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.43
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 155802015) is (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

What is the SMILES notation for (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C(CSC[C@H](N)C(=O)O)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C.

What is the InChIKey of (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is CMGBBWNITZBJCW-QRELNUNZSA-N. The full InChI is InChI=1S/C55H87N11O14S/c1-29(2)23-40-49(71)63-41(24-30(3)4)50(72)65-45(54(78)79)34(8)47(69)61-38(17-14-22-59-55(57)58)48(70)60-37(19-18-31(5)25-32(6)43(80-10)26-35-15-12-11-13-16-35)33(7)46(68)62-39(53(76)77)20-21-44(67)66(9)42(51(73)64-40)28-81-27-36(56)52(74)75/h11-13,15-16,18-19,25,29-30,32-34,36-43,45H,14,17,20-24,26-28,56H2,1-10H3,(H,60,70)(H,61,69)(H,62,68)(H,63,71)(H,64,73)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,57,58,59)/b19-18+,31-25+/t32-,33-,34-,36-,37-,38-,39+,40+,41-,42?,43-,45+/m0/s1.

What are the key properties of (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 1158.43 g/mol, XLogP of 0.64, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 155802015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).