(4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C100H145ClN20O31S2 — CID 88557158

About (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 88557158) has the molecular formula C100H145ClN20O31S2 and a molecular weight of 2222.96 g/mol. Its IUPAC name is (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 88557158
• Molecular Formula: C100H145ClN20O31S2
• Molecular Weight: 2222.96 g/mol
• Exact Mass: 2220.95
• IUPAC Name: (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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](Cc2ccc(O)cc2)NC(=O)CC[C@H](OOC)N2CCN(CC(=O)O)CCN(CC(=O)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)NCc1ccc(CNC(=O)CC[C@H](C=O)N2CCN(COOC)CCN(COOC)CC2)cc1
• InChI: InChI=1S/C100H145ClN20O31S2/c1-8-61(4)90(99(145)109-72(23-26-82(102)127)91(137)104-50-65-11-9-64(10-12-65)49-103-83(128)27-18-67(55-122)119-39-37-117(58-150-147-5)33-34-118(38-40-119)59-151-148-6)114-96(142)77(46-63-15-21-69(124)22-16-63)110-97(143)78-56-153-154-57-79(100(146)121-52-70(125)48-80(121)98(144)111-75(47-66-17-25-81(126)71(101)44-66)92(138)105-51-85(130)107-74(43-60(2)3)94(140)112-78)113-93(139)73(24-30-87(131)132)108-95(141)76(45-62-13-19-68(123)20-14-62)106-84(129)28-29-86(152-149-7)120-41-35-115(53-88(133)134)31-32-116(36-42-120)54-89(135)136/h9-17,19-22,25,44,55,60-61,67,70,72-80,86,90,123-126H,8,18,23-24,26-43,45-54,56-59H2,1-7H3,(H2,102,127)(H,103,128)(H,104,137)(H,105,138)(H,106,129)(H,107,130)(H,108,141)(H,109,145)(H,110,143)(H,111,144)(H,112,140)(H,113,139)(H,114,142)(H,131,132)(H,133,134)(H,135,136)/t61?,67-,70-,72+,73-,74+,75+,76+,77+,78+,79+,80+,86+,90+/m1/s1
• InChIKey: GKOAMGOOYTUEEG-CCFIYFHXSA-N
• XLogP: -2.41
• TPSA: 697.31 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 53
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.96
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 88557158) is (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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](Cc2ccc(O)cc2)NC(=O)CC[C@H](OOC)N2CCN(CC(=O)O)CCN(CC(=O)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)NCc1ccc(CNC(=O)CC[C@H](C=O)N2CCN(COOC)CCN(COOC)CC2)cc1.

What is the InChIKey of (4R)-5-[[(3R,8R,11S,17S,20S,22R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GKOAMGOOYTUEEG-CCFIYFHXSA-N. The full InChI is InChI=1S/C100H145ClN20O31S2/c1-8-61(4)90(99(145)109-72(23-26-82(102)127)91(137)104-50-65-11-9-64(10-12-65)49-103-83(128)27-18-67(55-122)119-39-37-117(58-150-147-5)33-34-118(38-40-119)59-151-148-6)114-96(142)77(46-63-15-21-69(124)22-16-63)110-97(143)78-56-153-154-57-79(100(146)121-52-70(125)48-80(121)98(144)111-75(47-66-17-25-81(126)71(101)44-66)92(138)105-51-85(130)107-74(43-60(2)3)94(140)112-78)113-93(139)73(24-30-87(131)132)108-95(141)76(45-62-13-19-68(123)20-14-62)106-84(129)28-29-86(152-149-7)120-41-35-115(53-88(133)134)31-32-116(36-42-120)54-89(135)136/h9-17,19-22,25,44,55,60-61,67,70,72-80,86,90,123-126H,8,18,23-24,26-43,45-54,56-59H2,1-7H3,(H2,102,127)(H,103,128)(H,104,137)(H,105,138)(H,106,129)(H,107,130)(H,108,141)(H,109,145)(H,110,143)(H,111,144)(H,112,140)(H,113,139)(H,114,142)(H,131,132)(H,133,134)(H,135,136)/t61?,67-,70-,72+,73-,74+,75+,76+,77+,78+,79+,80+,86+,90+/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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2222.96 g/mol, XLogP of -2.41, 53 rotatable bonds, 20 hydrogen bond donors, and 36 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-[[4-[[[(4R)-4-[4,7-bis(methylperoxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoyl]amino]methyl]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-[[(4S)-4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-methylperoxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88557158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).