(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C58H77ClN12O12S2 — CID 137474898

About (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 137474898) has the molecular formula C58H77ClN12O12S2 and a molecular weight of 1233.91 g/mol. Its IUPAC name is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 137474898
• Molecular Formula: C58H77ClN12O12S2
• Molecular Weight: 1233.91 g/mol
• Exact Mass: 1232.49
• IUPAC Name: (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)CCCCN)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
• InChI: InChI=1S/C58H77ClN12O12S2/c1-33(72)50-58(83)70-48(57(82)67-44(51(63)76)28-36-12-21-40(73)22-13-36)32-85-84-31-47(65-49(75)25-16-34-8-17-38(59)18-9-34)56(81)69-46(30-37-14-23-41(74)24-15-37)55(80)68-45(54(79)66-43(53(78)71-50)7-3-5-27-61)29-35-10-19-39(20-11-35)64-52(77)42(62)6-2-4-26-60/h8-15,17-24,33,42-48,50,72-74H,2-7,16,25-32,60-62H2,1H3,(H2,63,76)(H,64,77)(H,65,75)(H,66,79)(H,67,82)(H,68,80)(H,69,81)(H,70,83)(H,71,78)/t33?,42-,43-,44+,45+,46-,47+,48-,50?/m0/s1
• InChIKey: MXSNOBMGCDLXFH-IEDYIJRJSA-N
• XLogP: 0.59
• TPSA: 414.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.91
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 137474898) is (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(=O)[C@@H](N)CCCCN)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)CCc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.

What is the InChIKey of (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is MXSNOBMGCDLXFH-IEDYIJRJSA-N. The full InChI is InChI=1S/C58H77ClN12O12S2/c1-33(72)50-58(83)70-48(57(82)67-44(51(63)76)28-36-12-21-40(73)22-13-36)32-85-84-31-47(65-49(75)25-16-34-8-17-38(59)18-9-34)56(81)69-46(30-37-14-23-41(74)24-15-37)55(80)68-45(54(79)66-43(53(78)71-50)7-3-5-27-61)29-35-10-19-39(20-11-35)64-52(77)42(62)6-2-4-26-60/h8-15,17-24,33,42-48,50,72-74H,2-7,16,25-32,60-62H2,1H3,(H2,63,76)(H,64,77)(H,65,75)(H,66,79)(H,67,82)(H,68,80)(H,69,81)(H,70,83)(H,71,78)/t33?,42-,43-,44+,45+,46-,47+,48-,50?/m0/s1.

What are the key properties of (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1233.91 g/mol, XLogP of 0.59, 24 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[3-(4-chlorophenyl)propanoylamino]-13-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]methyl]-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 137474898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).