(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid

C80H123N15O31S — CID 91844726

About (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid

(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid (PubChem CID 91844726) has the molecular formula C80H123N15O31S and a molecular weight of 1823.00 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid
• PubChem CID: 91844726
• Molecular Formula: C80H123N15O31S
• Molecular Weight: 1823.00 g/mol
• Exact Mass: 1821.82
• IUPAC Name: (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)CC(=O)O)c2)CN(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C80H123N15O31S/c1-80(2,3)59(102)38-95-54-20-12-11-19-53(54)94(45-17-8-7-9-18-45)37-52(78(95)125)93-79(126)87-43-16-14-15-42(31-43)71(118)82-30-13-6-4-5-10-21-62(105)88-48(24-28-63(106)107)74(121)90-49(23-27-61(104)84-36-56(99)68(115)70(117)58(101)40-97)75(122)91-50(25-29-64(108)109)76(123)89-47(22-26-60(103)83-35-55(98)67(114)69(116)57(100)39-96)73(120)85-34-46(81)72(119)92-51(33-66(112)113)77(124)86-44(41-127)32-65(110)111/h11-12,14-16,19-20,31,44-52,55-58,67-70,96-101,114-117,127H,4-10,13,17-18,21-30,32-41,81H2,1-3H3,(H,82,118)(H,83,103)(H,84,104)(H,85,120)(H,86,124)(H,88,105)(H,89,123)(H,90,121)(H,91,122)(H,92,119)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,87,93,126)/t44-,46+,47-,48-,49-,50-,51+,52-,55+,56+,57-,58-,67-,68-,69-,70-/m1/s1
• InChIKey: AKIICFHDUYJQIQ-OGMRKKKWSA-N
• XLogP: -6.33
• TPSA: 750.27 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 30
• Rotatable Bonds: 57
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.00
LogP ≤ 5	-6.33
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid (CID 91844726) is (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)CC(=O)O)c2)CN(C2CCCCC2)c2ccccc21.

What is the InChIKey of (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid?

The InChIKey is AKIICFHDUYJQIQ-OGMRKKKWSA-N. The full InChI is InChI=1S/C80H123N15O31S/c1-80(2,3)59(102)38-95-54-20-12-11-19-53(54)94(45-17-8-7-9-18-45)37-52(78(95)125)93-79(126)87-43-16-14-15-42(31-43)71(118)82-30-13-6-4-5-10-21-62(105)88-48(24-28-63(106)107)74(121)90-49(23-27-61(104)84-36-56(99)68(115)70(117)58(101)40-97)75(122)91-50(25-29-64(108)109)76(123)89-47(22-26-60(103)83-35-55(98)67(114)69(116)57(100)39-96)73(120)85-34-46(81)72(119)92-51(33-66(112)113)77(124)86-44(41-127)32-65(110)111/h11-12,14-16,19-20,31,44-52,55-58,67-70,96-101,114-117,127H,4-10,13,17-18,21-30,32-41,81H2,1-3H3,(H,82,118)(H,83,103)(H,84,104)(H,85,120)(H,86,124)(H,88,105)(H,89,123)(H,90,121)(H,91,122)(H,92,119)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H2,87,93,126)/t44-,46+,47-,48-,49-,50-,51+,52-,55+,56+,57-,58-,67-,68-,69-,70-/m1/s1.

What are the key properties of (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid?

(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid has a molecular weight of 1823.00 g/mol, XLogP of -6.33, 57 rotatable bonds, 28 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(2R)-1-carboxy-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[8-[[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]octanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 91844726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).