(1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide

C82H108N22O19S4 — CID 122178148

About (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide

(1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide (PubChem CID 122178148) has the molecular formula C82H108N22O19S4 and a molecular weight of 1834.17 g/mol. Its IUPAC name is (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide
• PubChem CID: 122178148
• Molecular Formula: C82H108N22O19S4
• Molecular Weight: 1834.17 g/mol
• Exact Mass: 1832.70
• IUPAC Name: (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
• InChI: InChI=1S/C82H108N22O19S4/c1-43-68(111)95-55(33-46-15-7-4-8-16-46)73(116)103-63-41-126-125-40-62(77(120)94-54(22-14-32-90-82(87)88)69(112)96-56(34-47-17-9-5-10-18-47)71(114)97-57(35-48-19-11-6-12-20-48)72(115)100-60(38-65(83)109)70(113)91-43)102-75(118)59(37-50-25-29-52(108)30-26-50)99-79(122)64(104-80(123)66(44(2)105)92-45(3)106)42-127-124-39-61(76(119)93-53(67(84)110)21-13-31-89-81(85)86)101-74(117)58(98-78(63)121)36-49-23-27-51(107)28-24-49/h4-12,15-20,23-30,43-44,53-64,66,105,107-108H,13-14,21-22,31-42H2,1-3H3,(H2,83,109)(H2,84,110)(H,91,113)(H,92,106)(H,93,119)(H,94,120)(H,95,111)(H,96,112)(H,97,114)(H,98,121)(H,99,122)(H,100,115)(H,101,117)(H,102,118)(H,103,116)(H,104,123)(H4,85,86,89)(H4,87,88,90)/t43-,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64-,66-/m0/s1
• InChIKey: SJAAJSMNJLZUJU-KSROMGJUSA-N
• XLogP: -4.50
• TPSA: 678.07 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.17
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide?

The IUPAC name of (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide (CID 122178148) is (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide.

What is the SMILES notation for (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide?

The canonical SMILES for (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O.

What is the InChIKey of (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide?

The InChIKey is SJAAJSMNJLZUJU-KSROMGJUSA-N. The full InChI is InChI=1S/C82H108N22O19S4/c1-43-68(111)95-55(33-46-15-7-4-8-16-46)73(116)103-63-41-126-125-40-62(77(120)94-54(22-14-32-90-82(87)88)69(112)96-56(34-47-17-9-5-10-18-47)71(114)97-57(35-48-19-11-6-12-20-48)72(115)100-60(38-65(83)109)70(113)91-43)102-75(118)59(37-50-25-29-52(108)30-26-50)99-79(122)64(104-80(123)66(44(2)105)92-45(3)106)42-127-124-39-61(76(119)93-53(67(84)110)21-13-31-89-81(85)86)101-74(117)58(98-78(63)121)36-49-23-27-51(107)28-24-49/h4-12,15-20,23-30,43-44,53-64,66,105,107-108H,13-14,21-22,31-42H2,1-3H3,(H2,83,109)(H2,84,110)(H,91,113)(H,92,106)(H,93,119)(H,94,120)(H,95,111)(H,96,112)(H,97,114)(H,98,121)(H,99,122)(H,100,115)(H,101,117)(H,102,118)(H,103,116)(H,104,123)(H4,85,86,89)(H4,87,88,90)/t43-,44+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64-,66-/m0/s1.

What are the key properties of (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide?

(1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide has a molecular weight of 1834.17 g/mol, XLogP of -4.50, 27 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10S,13S,16S,19S,22R,25S,28R,33R,36S)-28-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-(2-amino-2-oxoethyl)-4,13,16-tribenzyl-19-(3-carbamimidamidopropyl)-25,36-bis[(4-hydroxyphenyl)methyl]-7-methyl-3,6,9,12,15,18,21,24,27,35,38-undecaoxo-30,31,40,41-tetrathia-2,5,8,11,14,17,20,23,26,34,37-undecazabicyclo[20.16.4]dotetracontane-33-carboxamide is sourced from PubChem (CID 122178148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).