benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate

C73H98N14O16S — CID 25077555

About benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate

benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate (PubChem CID 25077555) has the molecular formula C73H98N14O16S and a molecular weight of 1459.74 g/mol. Its IUPAC name is benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate
• PubChem CID: 25077555
• Molecular Formula: C73H98N14O16S
• Molecular Weight: 1459.74 g/mol
• Exact Mass: 1458.70
• IUPAC Name: benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=O)CC[C@@H](C(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C73H98N14O16S/c1-9-44(4)62-69(95)82-57(38-51-39-75-42-78-51)70(96)87-35-19-26-58(87)67(93)80-55(71(97)102-40-49-20-12-10-13-21-49)31-32-60(89)76-33-17-16-24-54(83-73(98)103-41-50-22-14-11-15-23-50)64(90)79-53(25-18-34-77-72(74)86-104(99,100)63-45(5)36-59(101-8)46(6)47(63)7)65(91)84-61(43(2)3)68(94)81-56(66(92)85-62)37-48-27-29-52(88)30-28-48/h10-15,20-23,27-30,36,39,42-44,53-58,61-62,88H,9,16-19,24-26,31-35,37-38,40-41H2,1-8H3,(H,75,78)(H,76,89)(H,79,90)(H,80,93)(H,81,94)(H,82,95)(H,83,98)(H,84,91)(H,85,92)(H3,74,77,86)/t44-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1
• InChIKey: CIWWSWVHSBBHOE-NOFFFAOCSA-N
• XLogP: 3.63
• TPSA: 431.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.74
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate?

The IUPAC name of benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate (CID 25077555) is benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate.

What is the SMILES notation for benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate?

The canonical SMILES for benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=O)CC[C@@H](C(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate?

The InChIKey is CIWWSWVHSBBHOE-NOFFFAOCSA-N. The full InChI is InChI=1S/C73H98N14O16S/c1-9-44(4)62-69(95)82-57(38-51-39-75-42-78-51)70(96)87-35-19-26-58(87)67(93)80-55(71(97)102-40-49-20-12-10-13-21-49)31-32-60(89)76-33-17-16-24-54(83-73(98)103-41-50-22-14-11-15-23-50)64(90)79-53(25-18-34-77-72(74)86-104(99,100)63-45(5)36-59(101-8)46(6)47(63)7)65(91)84-61(43(2)3)68(94)81-56(66(92)85-62)37-48-27-29-52(88)30-28-48/h10-15,20-23,27-30,36,39,42-44,53-58,61-62,88H,9,16-19,24-26,31-35,37-38,40-41H2,1-8H3,(H,75,78)(H,76,89)(H,79,90)(H,80,93)(H,81,94)(H,82,95)(H,83,98)(H,84,91)(H,85,92)(H3,74,77,86)/t44-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1.

What are the key properties of benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate?

benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate has a molecular weight of 1459.74 g/mol, XLogP of 3.63, 20 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,6S,9S,12S,15S,18S,27S,30S)-15-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,24,29-octaoxo-18-(phenylmethoxycarbonylamino)-12-propan-2-yl-1,4,7,10,13,16,23,28-octazabicyclo[28.3.0]tritriacontane-27-carboxylate is sourced from PubChem (CID 25077555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).