Question 1

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?

Accepted Answer

The IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane (CID 161080788) is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane.

Question 2

What is the SMILES notation for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?

Accepted Answer

The canonical SMILES for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane is CC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.C[C@H](NC(=O)CCC(=O)CCC(=O)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.

Question 3

What is the InChIKey of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?

Accepted Answer

The InChIKey is UFWQHITYWAYQJY-KJITWVDKSA-N. The full InChI is InChI=1S/C54H71F2N9O16.C53H71F2N9O14.C2H6/c1-30(59-43(69)17-13-35(67)14-18-46(72)73)52(79)63(6)31(2)49(76)62-40(26-42(57)68)51(78)61-38(50(77)58-22-20-44(70)60-39(53(80)81)16-19-47(74)75)21-23-65(45(71)29-66)48(54(3,4)5)41-24-33(36-25-34(55)12-15-37(36)56)28-64(41)27-32-10-8-7-9-11-32;1-30(66)12-11-15-43(68)58-31(2)51(76)62(7)32(3)48(73)61-40(26-42(56)67)50(75)60-38(49(74)57-22-20-44(69)59-39(52(77)78)18-19-46(71)72)21-23-64(45(70)29-65)47(53(4,5)6)41-24-34(36-25-35(54)16-17-37(36)55)28-63(41)27-33-13-9-8-10-14-33;1-2/h7-12,15,24-25,28,30-31,38-40,48,66H,13-14,16-23,26-27,29H2,1-6H3,(H2,57,68)(H,58,77)(H,59,69)(H,60,70)(H,61,78)(H,62,76)(H,72,73)(H,74,75)(H,80,81);8-10,13-14,16-17,24-25,28,31-32,38-40,47,65H,11-12,15,18-23,26-27,29H2,1-7H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,77,78);1-2H3/t30-,31-,38-,39+,40-,48-;31-,32-,38-,39+,40-,47-;/m00./s1.

Question 4

What are the key properties of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane?

Accepted Answer

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane has a molecular weight of 2266.47 g/mol, XLogP of 3.83, 64 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane is sourced from PubChem (CID 161080788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	2266.47
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
PubChem CID	161080788
Molecular Formula	C109H148F4N18O30
Molecular Weight	2266.47 g/mol
Exact Mass	2265.05
IUPAC Name	(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(6-carboxy-4-oxohexanoyl)amino]propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-(5-oxohexanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane
SMILES	CC.CC(=O)CCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.C[C@H](NC(=O)CCC(=O)CCC(=O)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChI	InChI=1S/C54H71F2N9O16.C53H71F2N9O14.C2H6/c1-30(59-43(69)17-13-35(67)14-18-46(72)73)52(79)63(6)31(2)49(76)62-40(26-42(57)68)51(78)61-38(50(77)58-22-20-44(70)60-39(53(80)81)16-19-47(74)75)21-23-65(45(71)29-66)48(54(3,4)5)41-24-33(36-25-34(55)12-15-37(36)56)28-64(41)27-32-10-8-7-9-11-32;1-30(66)12-11-15-43(68)58-31(2)51(76)62(7)32(3)48(73)61-40(26-42(56)67)50(75)60-38(49(74)57-22-20-44(69)59-39(52(77)78)18-19-46(71)72)21-23-64(45(70)29-65)47(53(4,5)6)41-24-34(36-25-35(54)16-17-37(36)55)28-63(41)27-33-13-9-8-10-14-33;1-2/h7-12,15,24-25,28,30-31,38-40,48,66H,13-14,16-23,26-27,29H2,1-6H3,(H2,57,68)(H,58,77)(H,59,69)(H,60,70)(H,61,78)(H,62,76)(H,72,73)(H,74,75)(H,80,81);8-10,13-14,16-17,24-25,28,31-32,38-40,47,65H,11-12,15,18-23,26-27,29H2,1-7H3,(H2,56,67)(H,57,74)(H,58,68)(H,59,69)(H,60,75)(H,61,73)(H,71,72)(H,77,78);1-2H3/t30-,31-,38-,39+,40-,48-;31-,32-,38-,39+,40-,47-;/m00./s1
InChIKey	UFWQHITYWAYQJY-KJITWVDKSA-N
XLogP	3.83
TPSA	729.38 Å²
H-Bond Donors	19
H-Bond Acceptors	27
Rotatable Bonds	64
Heavy Atoms	161
Complexity	—