3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid

C96H131N23O31S3 — CID 155646534

About 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid

3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid (PubChem CID 155646534) has the molecular formula C96H131N23O31S3 and a molecular weight of 2199.43 g/mol. Its IUPAC name is 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid
• PubChem CID: 155646534
• Molecular Formula: C96H131N23O31S3
• Molecular Weight: 2199.43 g/mol
• Exact Mass: 2197.85
• IUPAC Name: 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid
• SMILES: CC(CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)NCCn2c(=O)n3c(=O)n(c2=O)CCNC(=O)CCSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCCC(=O)NCC3)OO
• InChI: InChI=1S/C96H131N23O31S3/c1-49(150-149)20-25-59-82(135)110-63(42-56-18-13-17-55-16-11-12-19-58(55)56)84(137)103-52(4)81(134)115-69-48-153-39-30-73(124)102-33-36-119-94(147)117(93(146)118(95(119)148)35-32-101-72(123)29-38-152-47-68(114-79(132)50(2)97)90(143)104-51(3)80(133)107-64(43-70(98)121)87(140)105-59)34-31-100-71(122)28-37-151-46-67(78(99)131)113-92(145)77(96(5,6)7)116-89(142)66(45-76(129)130)112-86(139)62(41-54-21-23-57(120)24-22-54)108-85(138)61(40-53-14-9-8-10-15-53)109-88(141)65(44-75(127)128)111-83(136)60(106-91(69)144)26-27-74(125)126/h8-19,21-24,49-52,59-69,77,120,149H,20,25-48,97H2,1-7H3,(H2,98,121)(H2,99,131)(H,100,122)(H,101,123)(H,102,124)(H,103,137)(H,104,143)(H,105,140)(H,106,144)(H,107,133)(H,108,138)(H,109,141)(H,110,135)(H,111,136)(H,112,139)(H,113,145)(H,114,132)(H,115,134)(H,116,142)(H,125,126)(H,127,128)(H,129,130)/t49?,50-,51+,52+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,77+/m0/s1
• InChIKey: RFYNWFCKZYVVIP-MRYIMEGQSA-N
• XLogP: -7.44
• TPSA: 834.49 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.43
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid (CID 155646534) is 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid is CC(CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC(=O)NCCn2c(=O)n3c(=O)n(c2=O)CCNC(=O)CCSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCCC(=O)NCC3)OO.

What is the InChIKey of 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid?

The InChIKey is RFYNWFCKZYVVIP-MRYIMEGQSA-N. The full InChI is InChI=1S/C96H131N23O31S3/c1-49(150-149)20-25-59-82(135)110-63(42-56-18-13-17-55-16-11-12-19-58(55)56)84(137)103-52(4)81(134)115-69-48-153-39-30-73(124)102-33-36-119-94(147)117(93(146)118(95(119)148)35-32-101-72(123)29-38-152-47-68(114-79(132)50(2)97)90(143)104-51(3)80(133)107-64(43-70(98)121)87(140)105-59)34-31-100-71(122)28-37-151-46-67(78(99)131)113-92(145)77(96(5,6)7)116-89(142)66(45-76(129)130)112-86(139)62(41-54-21-23-57(120)24-22-54)108-85(138)61(40-53-14-9-8-10-15-53)109-88(141)65(44-75(127)128)111-83(136)60(106-91(69)144)26-27-74(125)126/h8-19,21-24,49-52,59-69,77,120,149H,20,25-48,97H2,1-7H3,(H2,98,121)(H2,99,131)(H,100,122)(H,101,123)(H,102,124)(H,103,137)(H,104,143)(H,105,140)(H,106,144)(H,107,133)(H,108,138)(H,109,141)(H,110,135)(H,111,136)(H,112,139)(H,113,145)(H,114,132)(H,115,134)(H,116,142)(H,125,126)(H,127,128)(H,129,130)/t49?,50-,51+,52+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,77+/m0/s1.

What are the key properties of 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid?

3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid has a molecular weight of 2199.43 g/mol, XLogP of -7.44, 22 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(12R,15S,18S,21S,24S,27S,30S,33R,36R,39S,42S,45S,48R,51R)-45-(2-amino-2-oxoethyl)-51-[[(2S)-2-aminopropanoyl]amino]-24-benzyl-15-tert-butyl-12-carbamoyl-18,27-bis(carboxymethyl)-42-(3-hydroperoxybutyl)-21-[(4-hydroxyphenyl)methyl]-36,48-dimethyl-39-(naphthalen-1-ylmethyl)-2,7,14,17,20,23,26,29,32,35,38,41,44,47,50,56,61,65,70-nonadecaoxo-10,53,68-trithia-1,3,6,13,16,19,22,25,28,31,34,37,40,43,46,49,57,60,64-nonadecazatricyclo[31.28.8.13,60]heptacontan-30-yl]propanoic acid is sourced from PubChem (CID 155646534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).