2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid

About 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid

2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid (PubChem CID 177470040) has the molecular formula C39H65N13O15S2 and a molecular weight of 1020.16 g/mol. Its IUPAC name is 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid
PubChem CID	177470040
Molecular Formula	C39H65N13O15S2
Molecular Weight	1020.16 g/mol
Exact Mass	1019.42
IUPAC Name	2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid
SMILES	CCNC(=O)CNC(=O)[C@@H]1CSSC[C@H](N)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1
InChI	InChI=1S/C39H65N13O15S2/c1-4-43-27(56)14-44-34(62)24-17-69-68-16-20(41)32(60)50-30(18(2)53)37(65)47-21(8-5-6-10-40)39(67)52-11-7-9-25(52)36(64)51-31(19(3)54)38(66)48-23(13-29(58)59)33(61)45-15-28(57)46-22(12-26(42)55)35(63)49-24/h18-25,30-31,53-54H,4-17,40-41H2,1-3H3,(H2,42,55)(H,43,56)(H,44,62)(H,45,61)(H,46,57)(H,47,65)(H,48,66)(H,49,63)(H,50,60)(H,51,64)(H,58,59)/t18-,19-,20+,21+,22+,23+,24+,25+,30?,31+/m1/s1
InChIKey	FMCYIXWYGLKEDP-MDTNUWEHSA-N
XLogP	-7.78
TPSA	455.10 Å²
H-Bond Donors	15
H-Bond Acceptors	18
Rotatable Bonds	14
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.16
LogP ≤ 5	-7.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid?

The IUPAC name of 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid (CID 177470040) is 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid.

What is the SMILES notation for 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid?

The canonical SMILES for 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid is CCNC(=O)CNC(=O)[C@@H]1CSSC[C@H](N)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1.

What is the InChIKey of 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid?

The InChIKey is FMCYIXWYGLKEDP-MDTNUWEHSA-N. The full InChI is InChI=1S/C39H65N13O15S2/c1-4-43-27(56)14-44-34(62)24-17-69-68-16-20(41)32(60)50-30(18(2)53)37(65)47-21(8-5-6-10-40)39(67)52-11-7-9-25(52)36(64)51-31(19(3)54)38(66)48-23(13-29(58)59)33(61)45-15-28(57)46-22(12-26(42)55)35(63)49-24/h18-25,30-31,53-54H,4-17,40-41H2,1-3H3,(H2,42,55)(H,43,56)(H,44,62)(H,45,61)(H,46,57)(H,47,65)(H,48,66)(H,49,63)(H,50,60)(H,51,64)(H,58,59)/t18-,19-,20+,21+,22+,23+,24+,25+,30?,31+/m1/s1.

What are the key properties of 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid?

Where does this data come from?

All data for 2-[(3S,9R,14R,17S,23S,26S,29S)-9-amino-3-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-14-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-6,26-bis[(1R)-1-hydroxyethyl]-2,5,8,16,19,22,25,28-octaoxo-11,12-dithia-1,4,7,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-23-yl]acetic acid is sourced from PubChem (CID 177470040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).