(4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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

C77H99N13O15S2 — CID 22835442

About (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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 22835442) has the molecular formula C77H99N13O15S2 and a molecular weight of 1510.85 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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: 22835442
• Molecular Formula: C77H99N13O15S2
• Molecular Weight: 1510.85 g/mol
• Exact Mass: 1509.68
• IUPAC Name: (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)N(C)C(=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](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
• InChI: InChI=1S/C77H99N13O15S2/c1-45(2)80-41-52-30-28-51(29-31-52)38-59-70(97)88-65(46(3)92)74(101)85-60(37-49-21-11-7-12-22-49)71(98)89-66(47(4)93)75(102)86-62(42-91)72(99)87-63(77(104)105)44-107-106-43-56(79)67(94)81-57(27-17-18-34-78)76(103)90(5)64(40-50-23-13-8-14-24-50)73(100)84-58(36-48-19-9-6-10-20-48)68(95)83-61(69(96)82-59)39-53-32-33-54-25-15-16-26-55(54)35-53/h6-16,19-26,28-33,35,45-47,56-66,80,91-93H,17-18,27,34,36-44,78-79H2,1-5H3,(H,81,94)(H,82,96)(H,83,95)(H,84,100)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H,89,98)(H,104,105)/t46-,47-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-,66+/m1/s1
• InChIKey: CKNAFRHTSFRZSD-YEUSGPBKSA-N
• XLogP: 0.73
• TPSA: 444.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.85
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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 22835442) is (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)N(C)C(=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](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1.

What is the InChIKey of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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 CKNAFRHTSFRZSD-YEUSGPBKSA-N. The full InChI is InChI=1S/C77H99N13O15S2/c1-45(2)80-41-52-30-28-51(29-31-52)38-59-70(97)88-65(46(3)92)74(101)85-60(37-49-21-11-7-12-22-49)71(98)89-66(47(4)93)75(102)86-62(42-91)72(99)87-63(77(104)105)44-107-106-43-56(79)67(94)81-57(27-17-18-34-78)76(103)90(5)64(40-50-23-13-8-14-24-50)73(100)84-58(36-48-19-9-6-10-20-48)68(95)83-61(69(96)82-59)39-53-32-33-54-25-15-16-26-55(54)35-53/h6-16,19-26,28-33,35,45-47,56-66,80,91-93H,17-18,27,34,36-44,78-79H2,1-5H3,(H,81,94)(H,82,96)(H,83,95)(H,84,100)(H,85,101)(H,86,102)(H,87,99)(H,88,97)(H,89,98)(H,104,105)/t46-,47-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-,66+/m1/s1.

What are the key properties of (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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 1510.85 g/mol, XLogP of 0.73, 21 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16R,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-29-methyl-22-(naphthalen-2-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 22835442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).