4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C79H99N17O20 — CID 162651899

IUPAC4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1)C(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C79H99N17O20/c1-10-39(2)65(78(114)115)92-72(107)56(33-63(101)102)91-75(110)66(40-16-12-11-13-17-40)93-76(111)67(79(3,4)5)94-73(108)52(27-42-34-83-51-19-15-14-18-46(42)51)88-70(105)53(28-43-35-82-38-85-43)89-74(109)57(37-97)86-62(100)36-84-69(104)54(31-60(80)98)90-71(106)55(32-61(81)99)87-68(103)41-20-23-47(77(112)113)50(26-41)64-48-24-21-44(95(6)7)29-58(48)116-59-30-45(96(8)9)22-25-49(59)64/h14-15,18-26,29-30,34-35,38-40,52-57,65-67,83,97H,10-13,16-17,27-28,31-33,36-37H2,1-9H3,(H17-,80,81,82,84,85,86,87,88,89,90,91,92,93,94,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/t39-,52-,53-,54-,55-,56-,57-,65-,66-,67+/m0/s1
InChIKeyWBVYBDDZRUTBDW-LGLFOCJNSA-N
MW1606.76 g/mol
LogP-1.58
Rot. Bonds38

About 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 162651899) has the molecular formula C79H99N17O20 and a molecular weight of 1606.76 g/mol. Its IUPAC name is 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID162651899
Molecular FormulaC79H99N17O20
Molecular Weight1606.76 g/mol
Exact Mass1605.73
IUPAC Name4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1)C(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C79H99N17O20/c1-10-39(2)65(78(114)115)92-72(107)56(33-63(101)102)91-75(110)66(40-16-12-11-13-17-40)93-76(111)67(79(3,4)5)94-73(108)52(27-42-34-83-51-19-15-14-18-46(42)51)88-70(105)53(28-43-35-82-38-85-43)89-74(109)57(37-97)86-62(100)36-84-69(104)54(31-60(80)98)90-71(106)55(32-61(81)99)87-68(103)41-20-23-47(77(112)113)50(26-41)64-48-24-21-44(95(6)7)29-58(48)116-59-30-45(96(8)9)22-25-49(59)64/h14-15,18-26,29-30,34-35,38-40,52-57,65-67,83,97H,10-13,16-17,27-28,31-33,36-37H2,1-9H3,(H17-,80,81,82,84,85,86,87,88,89,90,91,92,93,94,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/t39-,52-,53-,54-,55-,56-,57-,65-,66-,67+/m0/s1
InChIKeyWBVYBDDZRUTBDW-LGLFOCJNSA-N
XLogP-1.58
TPSA576.00 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.76
LogP ≤ 5-1.58
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 162651899) is 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1)C(C)(C)C)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is WBVYBDDZRUTBDW-LGLFOCJNSA-N. The full InChI is InChI=1S/C79H99N17O20/c1-10-39(2)65(78(114)115)92-72(107)56(33-63(101)102)91-75(110)66(40-16-12-11-13-17-40)93-76(111)67(79(3,4)5)94-73(108)52(27-42-34-83-51-19-15-14-18-46(42)51)88-70(105)53(28-43-35-82-38-85-43)89-74(109)57(37-97)86-62(100)36-84-69(104)54(31-60(80)98)90-71(106)55(32-61(81)99)87-68(103)41-20-23-47(77(112)113)50(26-41)64-48-24-21-44(95(6)7)29-58(48)116-59-30-45(96(8)9)22-25-49(59)64/h14-15,18-26,29-30,34-35,38-40,52-57,65-67,83,97H,10-13,16-17,27-28,31-33,36-37H2,1-9H3,(H17-,80,81,82,84,85,86,87,88,89,90,91,92,93,94,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/t39-,52-,53-,54-,55-,56-,57-,65-,66-,67+/m0/s1.
What are the key properties of 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1606.76 g/mol, XLogP of -1.58, 38 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 162651899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).