3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide

C56H83N13O11S — CID 10079930

About 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide

3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide (PubChem CID 10079930) has the molecular formula C56H83N13O11S and a molecular weight of 1146.43 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide
• PubChem CID: 10079930
• Molecular Formula: C56H83N13O11S
• Molecular Weight: 1146.43 g/mol
• Exact Mass: 1145.61
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
• InChI: InChI=1S/C56H83N13O11S/c1-4-34(2)46-53(77)64-40(21-13-28-60-56(59)80)54(78)68-29-14-23-44(68)52(76)65-41(32-35-16-7-5-8-17-35)50(74)66-42(33-36-18-9-6-10-19-36)55(79)69-30-15-22-43(69)51(75)63-38(24-25-45(58)70)47(71)62-39(26-31-81-3)48(72)61-37(49(73)67-46)20-11-12-27-57/h5-10,16-19,34,37-44,46H,4,11-15,20-33,57H2,1-3H3,(H2,58,70)(H,61,72)(H,62,71)(H,63,75)(H,64,77)(H,65,76)(H,66,74)(H,67,73)(H3,59,60,80)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,46-/m0/s1
• InChIKey: DZTBSJMJPJTKEV-FSOBEARPSA-N
• XLogP: -0.50
• TPSA: 368.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.43
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide (CID 10079930) is 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide?

The InChIKey is DZTBSJMJPJTKEV-FSOBEARPSA-N. The full InChI is InChI=1S/C56H83N13O11S/c1-4-34(2)46-53(77)64-40(21-13-28-60-56(59)80)54(78)68-29-14-23-44(68)52(76)65-41(32-35-16-7-5-8-17-35)50(74)66-42(33-36-18-9-6-10-19-36)55(79)69-30-15-22-43(69)51(75)63-38(24-25-45(58)70)47(71)62-39(26-31-81-3)48(72)61-37(49(73)67-46)20-11-12-27-57/h5-10,16-19,34,37-44,46H,4,11-15,20-33,57H2,1-3H3,(H2,58,70)(H,61,72)(H,62,71)(H,63,75)(H,64,77)(H,65,76)(H,66,74)(H,67,73)(H3,59,60,80)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,46-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide?

3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide has a molecular weight of 1146.43 g/mol, XLogP of -0.50, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide is sourced from PubChem (CID 10079930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).