(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

C74H95IN14O16S2 — CID 90660867

About (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid (PubChem CID 90660867) has the molecular formula C74H95IN14O16S2 and a molecular weight of 1627.69 g/mol. Its IUPAC name is (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
• PubChem CID: 90660867
• Molecular Formula: C74H95IN14O16S2
• Molecular Weight: 1627.69 g/mol
• Exact Mass: 1626.55
• IUPAC Name: (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
• SMILES: CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
• InChI: InChI=1S/C74H95IN14O16S2/c1-40(2)78-35-46-24-22-45(23-25-46)32-56-69(99)88-62(41(3)91)72(102)85-57(33-47-26-27-61(93)50(75)29-47)70(100)89-63(42(4)92)73(103)86-59(37-90)71(101)87-60(74(104)105)39-107-106-38-51(77)64(94)80-53(21-13-14-28-76)65(95)81-54(30-43-15-7-5-8-16-43)66(96)82-55(31-44-17-9-6-10-18-44)67(97)84-58(68(98)83-56)34-48-36-79-52-20-12-11-19-49(48)52/h5-12,15-20,22-27,29,36,40-42,51,53-60,62-63,78-79,90-93H,13-14,21,28,30-35,37-39,76-77H2,1-4H3,(H,80,94)(H,81,95)(H,82,96)(H,83,98)(H,84,97)(H,85,102)(H,86,103)(H,87,101)(H,88,99)(H,89,100)(H,104,105)/t41-,42-,51+,53+,54+,55+,56+,57+,58-,59+,60+,62+,63+/m1/s1
• InChIKey: NSEQNLMYAPFUCS-JIZHMVDYSA-N
• XLogP: 0.03
• TPSA: 489.08 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.69
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid (CID 90660867) is (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid is CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1.

What is the InChIKey of (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?

The InChIKey is NSEQNLMYAPFUCS-JIZHMVDYSA-N. The full InChI is InChI=1S/C74H95IN14O16S2/c1-40(2)78-35-46-24-22-45(23-25-46)32-56-69(99)88-62(41(3)91)72(102)85-57(33-47-26-27-61(93)50(75)29-47)70(100)89-63(42(4)92)73(103)86-59(37-90)71(101)87-60(74(104)105)39-107-106-38-51(77)64(94)80-53(21-13-14-28-76)65(95)81-54(30-43-15-7-5-8-16-43)66(96)82-55(31-44-17-9-6-10-18-44)67(97)84-58(68(98)83-56)34-48-36-79-52-20-12-11-19-49(48)52/h5-12,15-20,22-27,29,36,40-42,51,53-60,62-63,78-79,90-93H,13-14,21,28,30-35,37-39,76-77H2,1-4H3,(H,80,94)(H,81,95)(H,82,96)(H,83,98)(H,84,97)(H,85,102)(H,86,103)(H,87,101)(H,88,99)(H,89,100)(H,104,105)/t41-,42-,51+,53+,54+,55+,56+,57+,58-,59+,60+,62+,63+/m1/s1.

What are the key properties of (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid?

(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid has a molecular weight of 1627.69 g/mol, XLogP of 0.03, 21 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid is sourced from PubChem (CID 90660867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).