(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

C74H99N17O16S — CID 153485226

About (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 153485226) has the molecular formula C74H99N17O16S and a molecular weight of 1514.78 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 153485226
• Molecular Formula: C74H99N17O16S
• Molecular Weight: 1514.78 g/mol
• Exact Mass: 1513.72
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C74H99N17O16S/c1-7-40(6)63-74(107)87-55(34-92)65(98)80-33-59(95)82-56(35-93)71(104)86-54(30-58(76)94)67(100)85-53(29-45-32-79-49-21-13-11-19-47(45)49)70(103)89-61(38(2)3)72(105)83-50(22-14-15-25-75)66(99)84-52(28-44-31-78-48-20-12-10-18-46(44)48)69(102)90-62(39(4)5)73(106)88-57(64(77)97)36-108-37-60(96)81-51(68(101)91-63)27-41-23-24-42-16-8-9-17-43(42)26-41/h8-13,16-21,23-24,26,31-32,38-40,50-57,61-63,78-79,92-93H,7,14-15,22,25,27-30,33-37,75H2,1-6H3,(H2,76,94)(H2,77,97)(H,80,98)(H,81,96)(H,82,95)(H,83,105)(H,84,99)(H,85,100)(H,86,104)(H,87,107)(H,88,106)(H,89,103)(H,90,102)(H,91,101)/t40-,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-,63-/m0/s1
• InChIKey: WOXCRMANCALGIT-FJWZOMGCSA-N
• XLogP: -2.14
• TPSA: 533.44 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.78
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 153485226) is (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is WOXCRMANCALGIT-FJWZOMGCSA-N. The full InChI is InChI=1S/C74H99N17O16S/c1-7-40(6)63-74(107)87-55(34-92)65(98)80-33-59(95)82-56(35-93)71(104)86-54(30-58(76)94)67(100)85-53(29-45-32-79-49-21-13-11-19-47(45)49)70(103)89-61(38(2)3)72(105)83-50(22-14-15-25-75)66(99)84-52(28-44-31-78-48-20-12-10-18-46(44)48)69(102)90-62(39(4)5)73(106)88-57(64(77)97)36-108-37-60(96)81-51(68(101)91-63)27-41-23-24-42-16-8-9-17-43(42)26-41/h8-13,16-21,23-24,26,31-32,38-40,50-57,61-63,78-79,92-93H,7,14-15,22,25,27-30,33-37,75H2,1-6H3,(H2,76,94)(H2,77,97)(H,80,98)(H,81,96)(H,82,95)(H,83,105)(H,84,99)(H,85,100)(H,86,104)(H,87,107)(H,88,106)(H,89,103)(H,90,102)(H,91,101)/t40-,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-,63-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide has a molecular weight of 1514.78 g/mol, XLogP of -2.14, 19 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is sourced from PubChem (CID 153485226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).