3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid

C110H139N23O28S3 — CID 156684386

About 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid

3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid (PubChem CID 156684386) has the molecular formula C110H139N23O28S3 and a molecular weight of 2327.66 g/mol. Its IUPAC name is 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid
• PubChem CID: 156684386
• Molecular Formula: C110H139N23O28S3
• Molecular Weight: 2327.66 g/mol
• Exact Mass: 2325.93
• IUPAC Name: 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid
• SMILES: CNc1cc2cc(c1)CN1Cc3cc(cc(NC)c3)CN3Cc4cc(cc(NC)c4)CN(C2)C(=O)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](C)N)CSCC3=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)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)CSCC1=O
• InChI: InChI=1S/C110H139N23O28S3/c1-57(111)96(148)128-84-52-163-55-88(137)132-47-64-30-62(33-70(35-64)114-7)45-131-46-63-31-65(36-71(34-63)115-8)49-133(50-67-32-66(48-132)37-72(38-67)116-9)89(138)56-164-53-85(129-98(150)59(3)117-101(153)79(41-69-20-15-19-68-18-13-14-21-74(68)69)124-99(151)75(26-28-90(139)140)119-104(156)80(42-86(112)135)121-97(149)58(2)118-107(84)159)108(160)120-76(27-29-91(141)142)100(152)125-81(43-92(143)144)105(157)123-77(39-60-16-11-10-12-17-60)102(154)122-78(40-61-22-24-73(134)25-23-61)103(155)126-82(44-93(145)146)106(158)130-94(110(4,5)6)109(161)127-83(95(113)147)51-162-54-87(131)136/h10-25,30-38,57-59,75-85,94,114-116,134H,26-29,39-56,111H2,1-9H3,(H2,112,135)(H2,113,147)(H,117,153)(H,118,159)(H,119,156)(H,120,160)(H,121,149)(H,122,154)(H,123,157)(H,124,151)(H,125,152)(H,126,155)(H,127,161)(H,128,148)(H,129,150)(H,130,158)(H,139,140)(H,141,142)(H,143,144)(H,145,146)/t57-,58-,59+,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85-,94-/m0/s1
• InChIKey: SVWVSOHTTZHRJG-CFSYTXRNSA-N
• XLogP: -1.21
• TPSA: 786.05 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.66
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid?

The IUPAC name of 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid (CID 156684386) is 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid.

What is the SMILES notation for 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid?

The canonical SMILES for 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid is CNc1cc2cc(c1)CN1Cc3cc(cc(NC)c3)CN3Cc4cc(cc(NC)c4)CN(C2)C(=O)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](C)N)CSCC3=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(O)cc2)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)CSCC1=O.

What is the InChIKey of 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid?

The InChIKey is SVWVSOHTTZHRJG-CFSYTXRNSA-N. The full InChI is InChI=1S/C110H139N23O28S3/c1-57(111)96(148)128-84-52-163-55-88(137)132-47-64-30-62(33-70(35-64)114-7)45-131-46-63-31-65(36-71(34-63)115-8)49-133(50-67-32-66(48-132)37-72(38-67)116-9)89(138)56-164-53-85(129-98(150)59(3)117-101(153)79(41-69-20-15-19-68-18-13-14-21-74(68)69)124-99(151)75(26-28-90(139)140)119-104(156)80(42-86(112)135)121-97(149)58(2)118-107(84)159)108(160)120-76(27-29-91(141)142)100(152)125-81(43-92(143)144)105(157)123-77(39-60-16-11-10-12-17-60)102(154)122-78(40-61-22-24-73(134)25-23-61)103(155)126-82(44-93(145)146)106(158)130-94(110(4,5)6)109(161)127-83(95(113)147)51-162-54-87(131)136/h10-25,30-38,57-59,75-85,94,114-116,134H,26-29,39-56,111H2,1-9H3,(H2,112,135)(H2,113,147)(H,117,153)(H,118,159)(H,119,156)(H,120,160)(H,121,149)(H,122,154)(H,123,157)(H,124,151)(H,125,152)(H,126,155)(H,127,161)(H,128,148)(H,129,150)(H,130,158)(H,139,140)(H,141,142)(H,143,144)(H,145,146)/t57-,58-,59+,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85-,94-/m0/s1.

What are the key properties of 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid?

3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid has a molecular weight of 2327.66 g/mol, XLogP of -1.21, 24 rotatable bonds, 25 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,9R,12S,15S,18S,21R,24R,27S,30S,33S,36S,39S,42S,45R)-12-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-33-benzyl-42-tert-butyl-45-carbamoyl-15-(2-carboxyethyl)-30,39-bis(carboxymethyl)-36-[(4-hydroxyphenyl)methyl]-9,21-dimethyl-54,62,69-tris(methylamino)-18-(naphthalen-1-ylmethyl)-2,7,10,13,16,19,22,25,28,31,34,37,40,43,49,75-hexadecaoxo-4,47,77-trithia-1,8,11,14,17,20,23,26,29,32,35,38,41,44,50,58-hexadecazahexacyclo[48.15.7.424,58.152,56.160,64.167,71]nonaheptaconta-52,54,56(79),60(74),61,63,67(73),68,70-nonaen-27-yl]propanoic acid is sourced from PubChem (CID 156684386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).