(5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide

C54H66ClN11O12S2 — CID 130323250

About (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide

(5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide (PubChem CID 130323250) has the molecular formula C54H66ClN11O12S2 and a molecular weight of 1160.77 g/mol. Its IUPAC name is (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide
• PubChem CID: 130323250
• Molecular Formula: C54H66ClN11O12S2
• Molecular Weight: 1160.77 g/mol
• Exact Mass: 1159.40
• IUPAC Name: (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC2[C@@H](C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@@H]1[C@@H]2O
• InChI: InChI=1S/C54H66ClN11O12S2/c1-65-41(26-31-12-20-35(68)21-13-31)50(74)62-39(25-29-6-14-32(15-7-29)46(58)70)49(73)60-37(5-3-4-22-56)53(77)66(2)43-44(69)45(42(64-52(43)76)51(75)61-38(47(59)71)24-30-10-18-34(67)19-11-30)80-79-27-40(54(65)78)63-48(72)36(57)23-28-8-16-33(55)17-9-28/h6-21,36-45,67-69H,3-5,22-27,56-57H2,1-2H3,(H2,58,70)(H2,59,71)(H,60,73)(H,61,75)(H,62,74)(H,63,72)(H,64,76)/t36-,37-,38+,39+,40+,41-,42-,43-,44-,45?/m0/s1
• InChIKey: LOFKTMBKOKKLQY-KKSZLSMISA-N
• XLogP: -0.72
• TPSA: 385.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.77
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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 (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide?

The IUPAC name of (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide (CID 130323250) is (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide.

What is the SMILES notation for (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide?

The canonical SMILES for (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide is CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC2[C@@H](C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@@H]1[C@@H]2O.

What is the InChIKey of (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide?

The InChIKey is LOFKTMBKOKKLQY-KKSZLSMISA-N. The full InChI is InChI=1S/C54H66ClN11O12S2/c1-65-41(26-31-12-20-35(68)21-13-31)50(74)62-39(25-29-6-14-32(15-7-29)46(58)70)49(73)60-37(5-3-4-22-56)53(77)66(2)43-44(69)45(42(64-52(43)76)51(75)61-38(47(59)71)24-30-10-18-34(67)19-11-30)80-79-27-40(54(65)78)63-48(72)36(57)23-28-8-16-33(55)17-9-28/h6-21,36-45,67-69H,3-5,22-27,56-57H2,1-2H3,(H2,58,70)(H2,59,71)(H,60,73)(H,61,75)(H,62,74)(H,63,72)(H,64,76)/t36-,37-,38+,39+,40+,41-,42-,43-,44-,45?/m0/s1.

What are the key properties of (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide?

(5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide has a molecular weight of 1160.77 g/mol, XLogP of -0.72, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11R,14S,17S,20R,21S)-14-(4-aminobutyl)-5-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-11-[(4-carbamoylphenyl)methyl]-21-hydroxy-8-[(4-hydroxyphenyl)methyl]-7,16-dimethyl-6,9,12,15,18-pentaoxo-2,3-dithia-7,10,13,16,19-pentazabicyclo[15.3.1]henicosane-20-carboxamide is sourced from PubChem (CID 130323250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).