Question 1

What is the IUPAC name of (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

Accepted Answer

The IUPAC name of (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid (CID 10844038) is (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid.

Question 2

What is the SMILES notation for (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

Accepted Answer

The canonical SMILES for (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid is CCC(C)CCCCC/C=C/CC(=O)NC(CC(N)=O)C(=O)NC1C(=O)N2CCCC[C@@H]2C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C.

Question 3

What is the InChIKey of (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

Accepted Answer

The InChIKey is MDBSKEKVSGDWLT-YXORSVFDSA-N. The full InChI is InChI=1S/C58H92N14O19/c1-8-30(4)18-13-11-9-10-12-14-21-40(74)64-34(24-39(60)73)51(83)70-48-33(7)63-52(84)38-20-17-23-72(38)56(88)45(29(2)3)68-55(87)47(32(6)59)67-42(76)28-62-49(81)35(25-43(77)78)65-41(75)27-61-50(82)36(26-44(79)80)66-54(86)46(31(5)58(90)91)69-53(85)37-19-15-16-22-71(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H2,60,73)(H,61,82)(H,62,81)(H,63,84)(H,64,74)(H,65,75)(H,66,86)(H,67,76)(H,68,87)(H,69,85)(H,70,83)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30?,31-,32+,33+,34?,35-,36-,37+,38-,45-,46-,47+,48?/m0/s1.

Question 4

What are the key properties of (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

Accepted Answer

(2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid has a molecular weight of 1289.45 g/mol, XLogP of -4.01, 22 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid is sourced from PubChem (CID 10844038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1289.45
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
PubChem CID	10844038
Molecular Formula	C58H92N14O19
Molecular Weight	1289.45 g/mol
Exact Mass	1288.67
IUPAC Name	(2S)-2-[(4R,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[4-amino-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
SMILES	CCC(C)CCCCC/C=C/CC(=O)NC(CC(N)=O)C(=O)NC1C(=O)N2CCCC[C@@H]2C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C
InChI	InChI=1S/C58H92N14O19/c1-8-30(4)18-13-11-9-10-12-14-21-40(74)64-34(24-39(60)73)51(83)70-48-33(7)63-52(84)38-20-17-23-72(38)56(88)45(29(2)3)68-55(87)47(32(6)59)67-42(76)28-62-49(81)35(25-43(77)78)65-41(75)27-61-50(82)36(26-44(79)80)66-54(86)46(31(5)58(90)91)69-53(85)37-19-15-16-22-71(37)57(48)89/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H2,60,73)(H,61,82)(H,62,81)(H,63,84)(H,64,74)(H,65,75)(H,66,86)(H,67,76)(H,68,87)(H,69,85)(H,70,83)(H,77,78)(H,79,80)(H,90,91)/b14-12+/t30?,31-,32+,33+,34?,35-,36-,37+,38-,45-,46-,47+,48?/m0/s1
InChIKey	MDBSKEKVSGDWLT-YXORSVFDSA-N
XLogP	-4.01
TPSA	512.63 Å²
H-Bond Donors	15
H-Bond Acceptors	17
Rotatable Bonds	22
Heavy Atoms	91
Complexity	—