(2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane

About (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane

(2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane (PubChem CID 161102078) has the molecular formula C49H90N6O24 and a molecular weight of 1147.28 g/mol. Its IUPAC name is (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane.

Molecular Properties

Compound Name	(2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane
PubChem CID	161102078
Molecular Formula	C49H90N6O24
Molecular Weight	1147.28 g/mol
Exact Mass	1146.60
IUPAC Name	(2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane
SMILES	C.CC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C48H86N6O24.CH4/c1-26(58)28(11-7-8-14-49)53-33(60)13-6-5-10-27(59)9-3-2-4-12-29(45(72)52-17-20-75-48-44(71)41(68)38(65)32(25-57)78-48)54(21-34(61)50-15-18-73-46-42(69)39(66)36(63)30(23-55)76-46)22-35(62)51-16-19-74-47-43(70)40(67)37(64)31(24-56)77-47;/h28-32,36-44,46-48,55-57,63-71H,2-25,49H2,1H3,(H,50,61)(H,51,62)(H,52,72)(H,53,60);1H4/t28-,29-,30+,31+,32+,36+,37+,38+,39-,40-,41-,42-,43-,44-,46-,47-,48-;/m0./s1
InChIKey	UIOJBFHGBYWOSE-XOWKRUNMSA-N
XLogP	-7.63
TPSA	477.94 Å²
H-Bond Donors	17
H-Bond Acceptors	26
Rotatable Bonds	38
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.28
LogP ≤ 5	-7.63
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane?

The IUPAC name of (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane (CID 161102078) is (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane.

What is the SMILES notation for (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane?

The canonical SMILES for (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane is C.CC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane?

The InChIKey is UIOJBFHGBYWOSE-XOWKRUNMSA-N. The full InChI is InChI=1S/C48H86N6O24.CH4/c1-26(58)28(11-7-8-14-49)53-33(60)13-6-5-10-27(59)9-3-2-4-12-29(45(72)52-17-20-75-48-44(71)41(68)38(65)32(25-57)78-48)54(21-34(61)50-15-18-73-46-42(69)39(66)36(63)30(23-55)76-46)22-35(62)51-16-19-74-47-43(70)40(67)37(64)31(24-56)77-47;/h28-32,36-44,46-48,55-57,63-71H,2-25,49H2,1H3,(H,50,61)(H,51,62)(H,52,72)(H,53,60);1H4/t28-,29-,30+,31+,32+,36+,37+,38+,39-,40-,41-,42-,43-,44-,46-,47-,48-;/m0./s1.

What are the key properties of (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane?

Where does this data come from?

All data for (2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane is sourced from PubChem (CID 161102078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).