Question 1

What is the IUPAC name of 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The IUPAC name of 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 19074048) is 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Question 2

What is the SMILES notation for 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The canonical SMILES for 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O.

Question 3

What is the InChIKey of 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

The InChIKey is JUWSEGWHECMLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65N13O19/c1-20(61)37(46(77)78)58-42(73)27(15-21-18-51-24-6-3-2-5-22(21)24)55-44(75)31-7-4-14-59(31)45(76)29(17-36(67)68)56-39(70)26(10-13-35(65)66)53-41(72)28(16-34(50)64)54-43(74)30(19-60)57-40(71)25(9-12-33(49)63)52-38(69)23(47)8-11-32(48)62/h2-3,5-6,18,20,23,25-31,37,51,60-61H,4,7-17,19,47H2,1H3,(H2,48,62)(H2,49,63)(H2,50,64)(H,52,69)(H,53,72)(H,54,74)(H,55,75)(H,56,70)(H,57,71)(H,58,73)(H,65,66)(H,67,68)(H,77,78).

Question 4

What are the key properties of 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

Accepted Answer

4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1104.10 g/mol, XLogP of -7.37, 33 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19074048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1104.10
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions

Compound Name	4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID	19074048
Molecular Formula	C46H65N13O19
Molecular Weight	1104.10 g/mol
Exact Mass	1103.45
IUPAC Name	4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES	CC(O)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChI	InChI=1S/C46H65N13O19/c1-20(61)37(46(77)78)58-42(73)27(15-21-18-51-24-6-3-2-5-22(21)24)55-44(75)31-7-4-14-59(31)45(76)29(17-36(67)68)56-39(70)26(10-13-35(65)66)53-41(72)28(16-34(50)64)54-43(74)30(19-60)57-40(71)25(9-12-33(49)63)52-38(69)23(47)8-11-32(48)62/h2-3,5-6,18,20,23,25-31,37,51,60-61H,4,7-17,19,47H2,1H3,(H2,48,62)(H2,49,63)(H2,50,64)(H,52,69)(H,53,72)(H,54,74)(H,55,75)(H,56,70)(H,57,71)(H,58,73)(H,65,66)(H,67,68)(H,77,78)
InChIKey	JUWSEGWHECMLBD-UHFFFAOYSA-N
XLogP	-7.37
TPSA	547.45 Å²
H-Bond Donors	17
H-Bond Acceptors	17
Rotatable Bonds	33
Heavy Atoms	78
Complexity	—