(4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C118H146N24O28S3 — CID 156684342

About (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 156684342) has the molecular formula C118H146N24O28S3 and a molecular weight of 2444.81 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 156684342
• Molecular Formula: C118H146N24O28S3
• Molecular Weight: 2444.81 g/mol
• Exact Mass: 2442.99
• IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CSCC(=O)N1CCN(c2ccc(-c3nc4nc(n3)-c3ccc(cc3)N3CCN(CC3)C(=O)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)C[C@H](C(N)=O)CSCC(=O)C3CCN(CC3)c3ccc-4cc3)cc2)CC1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C118H146N24O28S3/c1-65(119)107(160)133-90(117(170)124-67(3)108(161)127-87(57-93(120)146)114(167)126-83(36-38-98(152)153)110(163)130-86(111(164)123-66(2)102(121)158)55-75-17-12-16-70-15-10-11-18-81(70)75)61-173-64-96(149)142-50-46-140(47-51-142)79-31-25-74(26-32-79)106-136-104-72-21-27-77(28-22-72)138-42-39-71(40-43-138)92(145)62-172-60-76(103(122)159)56-91(144)101(118(4,5)6)134-116(169)89(59-100(156)157)132-113(166)85(54-69-19-33-80(143)34-20-69)128-112(165)84(53-68-13-8-7-9-14-68)129-115(168)88(58-99(154)155)131-109(162)82(35-37-97(150)151)125-94(147)41-52-171-63-95(148)141-48-44-139(45-49-141)78-29-23-73(24-30-78)105(135-104)137-106/h7-34,65-67,71,76,82-90,101,143H,35-64,119H2,1-6H3,(H2,120,146)(H2,121,158)(H2,122,159)(H,123,164)(H,124,170)(H,125,147)(H,126,167)(H,127,161)(H,128,165)(H,129,168)(H,130,163)(H,131,162)(H,132,166)(H,133,160)(H,134,169)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t65-,66+,67+,76-,82-,83-,84-,85-,86-,87-,88-,89-,90-,101+/m0/s1
• InChIKey: WZMMXSDIIJPENA-LNYSVJKQSA-N
• XLogP: 0.50
• TPSA: 797.07 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2444.81
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 156684342) is (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@@H](CSCC(=O)N1CCN(c2ccc(-c3nc4nc(n3)-c3ccc(cc3)N3CCN(CC3)C(=O)CSCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)C[C@H](C(N)=O)CSCC(=O)C3CCN(CC3)c3ccc-4cc3)cc2)CC1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WZMMXSDIIJPENA-LNYSVJKQSA-N. The full InChI is InChI=1S/C118H146N24O28S3/c1-65(119)107(160)133-90(117(170)124-67(3)108(161)127-87(57-93(120)146)114(167)126-83(36-38-98(152)153)110(163)130-86(111(164)123-66(2)102(121)158)55-75-17-12-16-70-15-10-11-18-81(70)75)61-173-64-96(149)142-50-46-140(47-51-142)79-31-25-74(26-32-79)106-136-104-72-21-27-77(28-22-72)138-42-39-71(40-43-138)92(145)62-172-60-76(103(122)159)56-91(144)101(118(4,5)6)134-116(169)89(59-100(156)157)132-113(166)85(54-69-19-33-80(143)34-20-69)128-112(165)84(53-68-13-8-7-9-14-68)129-115(168)88(58-99(154)155)131-109(162)82(35-37-97(150)151)125-94(147)41-52-171-63-95(148)141-48-44-139(45-49-141)78-29-23-73(24-30-78)105(135-104)137-106/h7-34,65-67,71,76,82-90,101,143H,35-64,119H2,1-6H3,(H2,120,146)(H2,121,158)(H2,122,159)(H,123,164)(H,124,170)(H,125,147)(H,126,167)(H,127,161)(H,128,165)(H,129,168)(H,130,163)(H,131,162)(H,132,166)(H,133,160)(H,134,169)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t65-,66+,67+,76-,82-,83-,84-,85-,86-,87-,88-,89-,90-,101+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2444.81 g/mol, XLogP of 0.50, 38 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[2-[4-[4-[(26S,29S,32S,35S,38S,41S,44R)-32-benzyl-41-tert-butyl-44-carbamoyl-26-(2-carboxyethyl)-29,38-bis(carboxymethyl)-35-[(4-hydroxyphenyl)methyl]-19,24,27,30,33,36,39,42,48-nonaoxo-21,46-dithia-1,7,9,15,18,25,28,31,34,37,40,58-dodecazahexacyclo[47.2.2.22,5.211,14.215,18.16,10]hexaconta-2(60),3,5(59),6(58),7,9,11(57),12,14(56)-nonaen-8-yl]phenyl]piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 156684342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).