2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

C81H119N23O18S — CID 176737978

About 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (PubChem CID 176737978) has the molecular formula C81H119N23O18S and a molecular weight of 1735.05 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• PubChem CID: 176737978
• Molecular Formula: C81H119N23O18S
• Molecular Weight: 1735.05 g/mol
• Exact Mass: 1733.88
• IUPAC Name: 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C81H119N23O18S/c1-45(2)65-77(119)97-58(68(110)90-40-61(82)105)43-123-44-62(106)91-57(41-102-33-35-122-36-34-102)73(115)94-54(37-49-25-29-87-30-26-49)71(113)96-56(38-48-21-23-51(24-22-48)50-15-9-8-10-16-50)78(120)101(7)42-63(107)103-31-13-19-59(103)74(116)95-55(39-64(108)109)72(114)92-52(17-11-27-88-80(83)84)70(112)100-67(47(5)6)79(121)104-32-14-20-60(104)75(117)99-66(46(3)4)76(118)93-53(69(111)98-65)18-12-28-89-81(85)86/h8-10,15-16,21-26,29-30,45-47,52-60,65-67H,11-14,17-20,27-28,31-44H2,1-7H3,(H2,82,105)(H,90,110)(H,91,106)(H,92,114)(H,93,118)(H,94,115)(H,95,116)(H,96,113)(H,97,119)(H,98,111)(H,99,117)(H,100,112)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-/m0/s1
• InChIKey: SVFWJJHKTZIWBK-VBESFYRLSA-N
• XLogP: -4.53
• TPSA: 610.58 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.05
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (CID 176737978) is 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The InChIKey is SVFWJJHKTZIWBK-VBESFYRLSA-N. The full InChI is InChI=1S/C81H119N23O18S/c1-45(2)65-77(119)97-58(68(110)90-40-61(82)105)43-123-44-62(106)91-57(41-102-33-35-122-36-34-102)73(115)94-54(37-49-25-29-87-30-26-49)71(113)96-56(38-48-21-23-51(24-22-48)50-15-9-8-10-16-50)78(120)101(7)42-63(107)103-31-13-19-59(103)74(116)95-55(39-64(108)109)72(114)92-52(17-11-27-88-80(83)84)70(112)100-67(47(5)6)79(121)104-32-14-20-60(104)75(117)99-66(46(3)4)76(118)93-53(69(111)98-65)18-12-28-89-81(85)86/h8-10,15-16,21-26,29-30,45-47,52-60,65-67H,11-14,17-20,27-28,31-44H2,1-7H3,(H2,82,105)(H,90,110)(H,91,106)(H,92,114)(H,93,118)(H,94,115)(H,95,116)(H,96,113)(H,97,119)(H,98,111)(H,99,117)(H,100,112)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid has a molecular weight of 1735.05 g/mol, XLogP of -4.53, 23 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-19-methyl-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-21-[(4-phenylphenyl)methyl]-3,36,42-tri(propan-2-yl)-24-(pyridin-4-ylmethyl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is sourced from PubChem (CID 176737978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).