(2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide

C74H131N9O37 — CID 157078230

About (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide

(2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide (PubChem CID 157078230) has the molecular formula C74H131N9O37 and a molecular weight of 1738.89 g/mol. Its IUPAC name is (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide
• PubChem CID: 157078230
• Molecular Formula: C74H131N9O37
• Molecular Weight: 1738.89 g/mol
• Exact Mass: 1737.86
• IUPAC Name: (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide
• SMILES: CN[C@@H](CCCCN)C(=O)C(=O)CCCCCNC(=O)[C@H](CCCCCC(=O)CCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)NC(=O)CCCCCNC(=O)CN(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/C74H131N9O37/c1-76-40(17-11-12-22-75)53(95)42(89)19-7-3-14-24-81-69(110)41(82-49(91)21-8-4-13-23-77-50(92)31-83(32-51(93)79-26-29-111-70-63(105)59(101)54(96)43(34-84)115-70)33-52(94)80-27-30-112-71-64(106)60(102)55(97)44(35-85)116-71)18-6-2-5-15-39(88)16-9-10-20-48(90)78-25-28-113-73-67(109)68(120-74-66(108)62(104)57(99)46(37-87)118-74)58(100)47(119-73)38-114-72-65(107)61(103)56(98)45(36-86)117-72/h40-41,43-47,54-68,70-74,76,84-87,96-109H,2-38,75H2,1H3,(H,77,92)(H,78,90)(H,79,93)(H,80,94)(H,81,110)(H,82,91)/t40-,41-,43+,44+,45+,46+,47+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,70-,71-,72-,73-,74+/m0/s1
• InChIKey: ZZQQFWFYWLVWEK-JWBKGKMDSA-N
• XLogP: -12.49
• TPSA: 723.54 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 40
• Rotatable Bonds: 59
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.89
LogP ≤ 5	-12.49
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide?

The IUPAC name of (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide (CID 157078230) is (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide.

What is the SMILES notation for (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide?

The canonical SMILES for (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide is CN[C@@H](CCCCN)C(=O)C(=O)CCCCCNC(=O)[C@H](CCCCCC(=O)CCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)NC(=O)CCCCCNC(=O)CN(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-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide?

The InChIKey is ZZQQFWFYWLVWEK-JWBKGKMDSA-N. The full InChI is InChI=1S/C74H131N9O37/c1-76-40(17-11-12-22-75)53(95)42(89)19-7-3-14-24-81-69(110)41(82-49(91)21-8-4-13-23-77-50(92)31-83(32-51(93)79-26-29-111-70-63(105)59(101)54(96)43(34-84)115-70)33-52(94)80-27-30-112-71-64(106)60(102)55(97)44(35-85)116-71)18-6-2-5-15-39(88)16-9-10-20-48(90)78-25-28-113-73-67(109)68(120-74-66(108)62(104)57(99)46(37-87)118-74)58(100)47(119-73)38-114-72-65(107)61(103)56(98)45(36-86)117-72/h40-41,43-47,54-68,70-74,76,84-87,96-109H,2-38,75H2,1H3,(H,77,92)(H,78,90)(H,79,93)(H,80,94)(H,81,110)(H,82,91)/t40-,41-,43+,44+,45+,46+,47+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,70-,71-,72-,73-,74+/m0/s1.

What are the key properties of (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide?

(2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide has a molecular weight of 1738.89 g/mol, XLogP of -12.49, 59 rotatable bonds, 26 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S)-12-amino-8-(methylamino)-6,7-dioxododecyl]-2-[6-[[2-[bis[2-oxo-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoylamino]-N'-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-8-oxotridecanediamide is sourced from PubChem (CID 157078230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).