3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid

C106H143N27O35S2 — CID 174333877

About 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid

3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid (PubChem CID 174333877) has the molecular formula C106H143N27O35S2 and a molecular weight of 2419.60 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid
• PubChem CID: 174333877
• Molecular Formula: C106H143N27O35S2
• Molecular Weight: 2419.60 g/mol
• Exact Mass: 2417.97
• IUPAC Name: 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid
• SMILES: C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C106H143N27O35S2/c1-55-92(155)122-74(44-86(146)147)101(164)129-90(56(2)135)104(167)126-71(41-60-45-112-64-19-10-9-18-63(60)64)98(161)121-68(27-30-79(108)137)105(168)133-33-13-21-77(133)103(166)128-76(93(156)114-46-81(139)113-47-82(140)117-65(91(110)154)20-11-12-32-111-106(169)116-61-24-22-59(23-25-61)38-62-48-131(50-88(150)151)35-34-130(49-87(148)149)36-37-132(62)51-89(152)153)53-170-54-83(141)118-69(39-57-14-5-3-6-15-57)96(159)124-72(42-80(109)138)99(162)123-70(40-58-16-7-4-8-17-58)97(160)120-67(28-31-84(142)143)94(157)125-73(43-85(144)145)100(163)119-66(26-29-78(107)136)95(158)127-75(52-134)102(165)115-55/h3-10,14-19,22-25,45,55-56,62,65-77,90,112,134-135H,11-13,20-21,26-44,46-54H2,1-2H3,(H2,107,136)(H2,108,137)(H2,109,138)(H2,110,154)(H,113,139)(H,114,156)(H,115,165)(H,117,140)(H,118,141)(H,119,163)(H,120,160)(H,121,161)(H,122,155)(H,123,162)(H,124,159)(H,125,157)(H,126,167)(H,127,158)(H,128,166)(H,129,164)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H2,111,116,169)/t55-,56+,62?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,90-/m0/s1
• InChIKey: UIGZTSZRWBDENA-JFAIHYKOSA-N
• XLogP: -10.71
• TPSA: 972.10 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 34
• Rotatable Bonds: 44
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2419.60
LogP ≤ 5	-10.71
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid (CID 174333877) is 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid is C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

The InChIKey is UIGZTSZRWBDENA-JFAIHYKOSA-N. The full InChI is InChI=1S/C106H143N27O35S2/c1-55-92(155)122-74(44-86(146)147)101(164)129-90(56(2)135)104(167)126-71(41-60-45-112-64-19-10-9-18-63(60)64)98(161)121-68(27-30-79(108)137)105(168)133-33-13-21-77(133)103(166)128-76(93(156)114-46-81(139)113-47-82(140)117-65(91(110)154)20-11-12-32-111-106(169)116-61-24-22-59(23-25-61)38-62-48-131(50-88(150)151)35-34-130(49-87(148)149)36-37-132(62)51-89(152)153)53-170-54-83(141)118-69(39-57-14-5-3-6-15-57)96(159)124-72(42-80(109)138)99(162)123-70(40-58-16-7-4-8-17-58)97(160)120-67(28-31-84(142)143)94(157)125-73(43-85(144)145)100(163)119-66(26-29-78(107)136)95(158)127-75(52-134)102(165)115-55/h3-10,14-19,22-25,45,55-56,62,65-77,90,112,134-135H,11-13,20-21,26-44,46-54H2,1-2H3,(H2,107,136)(H2,108,137)(H2,109,138)(H2,110,154)(H,113,139)(H,114,156)(H,115,165)(H,117,140)(H,118,141)(H,119,163)(H,120,160)(H,121,161)(H,122,155)(H,123,162)(H,124,159)(H,125,157)(H,126,167)(H,127,158)(H,128,166)(H,129,164)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H2,111,116,169)/t55-,56+,62?,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,90-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid?

3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid has a molecular weight of 2419.60 g/mol, XLogP of -10.71, 44 rotatable bonds, 31 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,45S)-33-(2-amino-2-oxoethyl)-3,21-bis(3-amino-3-oxopropyl)-42-[[2-[[2-[[(2S)-1-amino-1-oxo-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-30,36-dibenzyl-12,24-bis(carboxymethyl)-9-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,44-tetradecaoxo-40-thia-1,4,7,10,13,16,19,22,25,28,31,34,37,43-tetradecazabicyclo[43.3.0]octatetracontan-27-yl]propanoic acid is sourced from PubChem (CID 174333877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).