(4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C70H93ClN14O18S2 — CID 88557119

About (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 88557119) has the molecular formula C70H93ClN14O18S2 and a molecular weight of 1518.18 g/mol. Its IUPAC name is (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 88557119
• Molecular Formula: C70H93ClN14O18S2
• Molecular Weight: 1518.18 g/mol
• Exact Mass: 1516.59
• IUPAC Name: (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1cccc(CN)c1
• InChI: InChI=1S/C70H93ClN14O18S2/c1-5-37(4)60(69(102)79-48(18-21-57(74)90)62(95)75-31-42-8-6-7-41(24-42)30-72)84-66(99)52(27-39-11-16-44(87)17-12-39)80-67(100)53-34-104-105-35-54(83-64(97)49(19-22-59(92)93)78-61(94)47(73)26-38-9-14-43(86)15-10-38)70(103)85-33-45(88)29-55(85)68(101)81-51(28-40-13-20-56(89)46(71)25-40)63(96)76-32-58(91)77-50(23-36(2)3)65(98)82-53/h6-17,20,24-25,36-37,45,47-55,60,86-89H,5,18-19,21-23,26-35,72-73H2,1-4H3,(H2,74,90)(H,75,95)(H,76,96)(H,77,91)(H,78,94)(H,79,102)(H,80,100)(H,81,101)(H,82,98)(H,83,97)(H,84,99)(H,92,93)/t37?,45-,47+,48+,49-,50+,51+,52+,53+,54+,55+,60+/m1/s1
• InChIKey: JJJIMKMACZFPJZ-QSOMXFOJSA-N
• XLogP: -0.84
• TPSA: 524.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.18
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 88557119) is (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1cccc(CN)c1.

What is the InChIKey of (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JJJIMKMACZFPJZ-QSOMXFOJSA-N. The full InChI is InChI=1S/C70H93ClN14O18S2/c1-5-37(4)60(69(102)79-48(18-21-57(74)90)62(95)75-31-42-8-6-7-41(24-42)30-72)84-66(99)52(27-39-11-16-44(87)17-12-39)80-67(100)53-34-104-105-35-54(83-64(97)49(19-22-59(92)93)78-61(94)47(73)26-38-9-14-43(86)15-10-38)70(103)85-33-45(88)29-55(85)68(101)81-51(28-40-13-20-56(89)46(71)25-40)63(96)76-32-58(91)77-50(23-36(2)3)65(98)82-53/h6-17,20,24-25,36-37,45,47-55,60,86-89H,5,18-19,21-23,26-35,72-73H2,1-4H3,(H2,74,90)(H,75,95)(H,76,96)(H,77,91)(H,78,94)(H,79,102)(H,80,100)(H,81,101)(H,82,98)(H,83,97)(H,84,99)(H,92,93)/t37?,45-,47+,48+,49-,50+,51+,52+,53+,54+,55+,60+/m1/s1.

What are the key properties of (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1518.18 g/mol, XLogP of -0.84, 30 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[3-(aminomethyl)phenyl]methylamino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazabicyclo[18.3.0]tricosan-3-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88557119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).