(2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide

C48H75N11O15S3 — CID 165038272

About (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide

(2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide (PubChem CID 165038272) has the molecular formula C48H75N11O15S3 and a molecular weight of 1142.39 g/mol. Its IUPAC name is (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide
• PubChem CID: 165038272
• Molecular Formula: C48H75N11O15S3
• Molecular Weight: 1142.39 g/mol
• Exact Mass: 1141.46
• IUPAC Name: (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide
• SMILES: CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)CCCCn2cc3sccc3c2SC[C@@H](C(=O)CC(CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C48H75N11O15S3/c1-22(2)36-45(72)58-38(26(6)63)46(73)53-31(13-15-75-8)44(71)57-37(25(5)62)47(74)55-33(34(65)17-28(19-60)42(69)51-24(4)41(68)54-32(20-61)39(49)66)21-77-48-29-12-16-76-35(29)18-59(48)14-10-9-11-30(43(70)56-36)52-40(67)23(3)50-27(7)64/h12,16,18,22-26,28,30-33,36-38,60-63H,9-11,13-15,17,19-21H2,1-8H3,(H2,49,66)(H,50,64)(H,51,69)(H,52,67)(H,53,73)(H,54,68)(H,55,74)(H,56,70)(H,57,71)(H,58,72)/t23-,24-,25+,26+,28?,30-,31-,32-,33-,36-,37-,38-/m0/s1
• InChIKey: FGTFPPARFWVGMK-QEPAHMEJSA-N
• XLogP: -3.38
• TPSA: 407.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.39
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide?

The IUPAC name of (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide (CID 165038272) is (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide.

What is the SMILES notation for (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide?

The canonical SMILES for (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide is CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)CCCCn2cc3sccc3c2SC[C@@H](C(=O)CC(CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide?

The InChIKey is FGTFPPARFWVGMK-QEPAHMEJSA-N. The full InChI is InChI=1S/C48H75N11O15S3/c1-22(2)36-45(72)58-38(26(6)63)46(73)53-31(13-15-75-8)44(71)57-37(25(5)62)47(74)55-33(34(65)17-28(19-60)42(69)51-24(4)41(68)54-32(20-61)39(49)66)21-77-48-29-12-16-76-35(29)18-59(48)14-10-9-11-30(43(70)56-36)52-40(67)23(3)50-27(7)64/h12,16,18,22-26,28,30-33,36-38,60-63H,9-11,13-15,17,19-21H2,1-8H3,(H2,49,66)(H,50,64)(H,51,69)(H,52,67)(H,53,73)(H,54,68)(H,55,74)(H,56,70)(H,57,71)(H,58,72)/t23-,24-,25+,26+,28?,30-,31-,32-,33-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide?

(2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide has a molecular weight of 1142.39 g/mol, XLogP of -3.38, 19 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(6S,9S,12S,15S,18S,21R)-6-[[(2S)-2-acetamidopropanoyl]amino]-12,18-bis[(1R)-1-hydroxyethyl]-15-(2-methylsulfanylethyl)-7,10,13,16,19-pentaoxo-9-propan-2-yl-23,28-dithia-1,8,11,14,17,20-hexazatricyclo[22.6.0.025,29]triaconta-24,26,29-trien-21-yl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-(hydroxymethyl)-4-oxobutanamide is sourced from PubChem (CID 165038272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).