(2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C63H92N16O19S2 — CID 157131024

About (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 157131024) has the molecular formula C63H92N16O19S2 and a molecular weight of 1441.66 g/mol. Its IUPAC name is (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 157131024
• Molecular Formula: C63H92N16O19S2
• Molecular Weight: 1441.66 g/mol
• Exact Mass: 1440.62
• IUPAC Name: (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H](CC1CSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)CS1)C(=O)O
• InChI: InChI=1S/C63H92N16O19S2/c1-63(2,3)98-53(87)25-36(62(96)97)24-38-31-99-32-44(72-52(86)30-70-51(85)29-69-50(84)27-65)59(93)76-42(23-35-14-16-37(80)17-15-35)57(91)75-41(22-34-10-5-4-6-11-34)56(90)73-40(18-19-47(66)81)55(89)77-43(26-48(67)82)58(92)78-45(33-100-38)61(95)79-21-9-13-46(79)60(94)74-39(12-7-8-20-64)54(88)71-28-49(68)83/h4-6,10-11,14-17,36,38-46,80H,7-9,12-13,18-33,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,84)(H,70,85)(H,71,88)(H,72,86)(H,73,90)(H,74,94)(H,75,91)(H,76,93)(H,77,89)(H,78,92)(H,96,97)/t36-,38?,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1
• InChIKey: ZYGXOHSGOVRHCL-GDJIQICASA-N
• XLogP: -5.70
• TPSA: 576.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.66
LogP ≤ 5	-5.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 157131024) is (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@@H](CC1CSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)CS1)C(=O)O.

What is the InChIKey of (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is ZYGXOHSGOVRHCL-GDJIQICASA-N. The full InChI is InChI=1S/C63H92N16O19S2/c1-63(2,3)98-53(87)25-36(62(96)97)24-38-31-99-32-44(72-52(86)30-70-51(85)29-69-50(84)27-65)59(93)76-42(23-35-14-16-37(80)17-15-35)57(91)75-41(22-34-10-5-4-6-11-34)56(90)73-40(18-19-47(66)81)55(89)77-43(26-48(67)82)58(92)78-45(33-100-38)61(95)79-21-9-13-46(79)60(94)74-39(12-7-8-20-64)54(88)71-28-49(68)83/h4-6,10-11,14-17,36,38-46,80H,7-9,12-13,18-33,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H2,68,83)(H,69,84)(H,70,85)(H,71,88)(H,72,86)(H,73,90)(H,74,94)(H,75,91)(H,76,93)(H,77,89)(H,78,92)(H,96,97)/t36-,38?,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1.

What are the key properties of (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

(2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 1441.66 g/mol, XLogP of -5.70, 30 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(6R,9S,12S,15S,18S,21R)-21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[(2S)-2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 157131024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).