N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide

C62H112N10O27 — CID 122419030

About N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide

N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide (PubChem CID 122419030) has the molecular formula C62H112N10O27 and a molecular weight of 1429.62 g/mol. Its IUPAC name is N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide
• PubChem CID: 122419030
• Molecular Formula: C62H112N10O27
• Molecular Weight: 1429.62 g/mol
• Exact Mass: 1428.77
• IUPAC Name: N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide
• SMILES: CNC(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C62H112N10O27/c1-38(76)70-50-56(88)53(85)41(32-73)97-59(50)94-26-11-5-8-20-64-47(82)35-91-29-23-67-44(79)14-17-62(63-4,18-15-45(80)68-24-30-92-36-48(83)65-21-9-6-12-27-95-60-51(71-39(2)77)57(89)54(86)42(33-74)98-60)19-16-46(81)69-25-31-93-37-49(84)66-22-10-7-13-28-96-61-52(72-40(3)78)58(90)55(87)43(34-75)99-61/h41-43,50-61,63,73-75,85-90H,5-37H2,1-4H3,(H,64,82)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,69,81)(H,70,76)(H,71,77)(H,72,78)/t41-,42-,43-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-/m1/s1
• InChIKey: HDRDGEIRNAKJKB-VRGCYCOLSA-N
• XLogP: -7.58
• TPSA: 539.07 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 52
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.62
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide (CID 122419030) is N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide is CNC(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

The InChIKey is HDRDGEIRNAKJKB-VRGCYCOLSA-N. The full InChI is InChI=1S/C62H112N10O27/c1-38(76)70-50-56(88)53(85)41(32-73)97-59(50)94-26-11-5-8-20-64-47(82)35-91-29-23-67-44(79)14-17-62(63-4,18-15-45(80)68-24-30-92-36-48(83)65-21-9-6-12-27-95-60-51(71-39(2)77)57(89)54(86)42(33-74)98-60)19-16-46(81)69-25-31-93-37-49(84)66-22-10-7-13-28-96-61-52(72-40(3)78)58(90)55(87)43(34-75)99-61/h41-43,50-61,63,73-75,85-90H,5-37H2,1-4H3,(H,64,82)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,69,81)(H,70,76)(H,71,77)(H,72,78)/t41-,42-,43-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-/m1/s1.

What are the key properties of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide?

N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide has a molecular weight of 1429.62 g/mol, XLogP of -7.58, 52 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-(methylamino)heptanediamide is sourced from PubChem (CID 122419030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).