5-[(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]pentanoic acid

C59H86N16O17S2 — CID 129137143

About 5-[(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]pentanoic acid

5-[(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]pentanoic acid (PubChem CID 129137143) has the molecular formula C59H86N16O17S2 and a molecular weight of 1355.57 g/mol. Its IUPAC name is 5-[(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]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(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]pentanoic acid
• PubChem CID: 129137143
• Molecular Formula: C59H86N16O17S2
• Molecular Weight: 1355.57 g/mol
• Exact Mass: 1354.58
• IUPAC Name: 5-[(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]pentanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSC(CCCCC(=O)O)CSC[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)N1)C(=O)NCC(N)=O
• InChI: InChI=1S/C59H86N16O17S2/c60-21-7-6-12-37(52(85)67-27-47(64)79)70-58(91)44-13-8-22-75(44)59(92)43-32-94-36(11-4-5-14-51(83)84)30-93-31-42(68-50(82)29-66-49(81)28-65-48(80)26-61)57(90)72-40(24-34-15-17-35(76)18-16-34)55(88)71-39(23-33-9-2-1-3-10-33)54(87)69-38(19-20-45(62)77)53(86)73-41(25-46(63)78)56(89)74-43/h1-3,9-10,15-18,36-44,76H,4-8,11-14,19-32,60-61H2,(H2,62,77)(H2,63,78)(H2,64,79)(H,65,80)(H,66,81)(H,67,85)(H,68,82)(H,69,87)(H,70,91)(H,71,88)(H,72,90)(H,73,86)(H,74,89)(H,83,84)/t36?,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: BZGCUMPVOOUNCG-SHZDOJSDSA-N
• XLogP: -5.88
• TPSA: 550.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.57
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(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]pentanoic acid?

The IUPAC name of 5-[(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]pentanoic acid (CID 129137143) is 5-[(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]pentanoic acid.

What is the SMILES notation for 5-[(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]pentanoic acid?

The canonical SMILES for 5-[(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]pentanoic acid is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSC(CCCCC(=O)O)CSC[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)N1)C(=O)NCC(N)=O.

What is the InChIKey of 5-[(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]pentanoic acid?

The InChIKey is BZGCUMPVOOUNCG-SHZDOJSDSA-N. The full InChI is InChI=1S/C59H86N16O17S2/c60-21-7-6-12-37(52(85)67-27-47(64)79)70-58(91)44-13-8-22-75(44)59(92)43-32-94-36(11-4-5-14-51(83)84)30-93-31-42(68-50(82)29-66-49(81)28-65-48(80)26-61)57(90)72-40(24-34-15-17-35(76)18-16-34)55(88)71-39(23-33-9-2-1-3-10-33)54(87)69-38(19-20-45(62)77)53(86)73-41(25-46(63)78)56(89)74-43/h1-3,9-10,15-18,36-44,76H,4-8,11-14,19-32,60-61H2,(H2,62,77)(H2,63,78)(H2,64,79)(H,65,80)(H,66,81)(H,67,85)(H,68,82)(H,69,87)(H,70,91)(H,71,88)(H,72,90)(H,73,86)(H,74,89)(H,83,84)/t36?,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of 5-[(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]pentanoic acid?

5-[(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]pentanoic acid has a molecular weight of 1355.57 g/mol, XLogP of -5.88, 30 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(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]pentanoic acid is sourced from PubChem (CID 129137143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).