N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide

C73H132N10O25S3 — CID 171569150

About N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide

N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide (PubChem CID 171569150) has the molecular formula C73H132N10O25S3 and a molecular weight of 1646.11 g/mol. Its IUPAC name is N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide
• PubChem CID: 171569150
• Molecular Formula: C73H132N10O25S3
• Molecular Weight: 1646.11 g/mol
• Exact Mass: 1644.85
• IUPAC Name: N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NC(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C73H132N10O25S3/c1-5-6-7-8-9-10-11-12-16-23-60(96)83-73(45-103-36-24-54(90)74-30-17-13-20-33-77-57(93)27-39-109-70-61(80-48(2)87)67(100)64(97)51(42-84)106-70,46-104-37-25-55(91)75-31-18-14-21-34-78-58(94)28-40-110-71-62(81-49(3)88)68(101)65(98)52(43-85)107-71)47-105-38-26-56(92)76-32-19-15-22-35-79-59(95)29-41-111-72-63(82-50(4)89)69(102)66(99)53(44-86)108-72/h51-53,61-72,84-86,97-102H,5-47H2,1-4H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,87)(H,81,88)(H,82,89)(H,83,96)/t51-,52-,53-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70+,71+,72+/m1/s1
• InChIKey: XRBFVAFHOXMJPL-GDJXRZQBSA-N
• XLogP: -1.61
• TPSA: 528.45 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 62
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.11
LogP ≤ 5	-1.61
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-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide?

The IUPAC name of N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide (CID 171569150) is N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide.

What is the SMILES notation for N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide?

The canonical SMILES for N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)COCCC(=O)NCCCCCNC(=O)CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide?

The InChIKey is XRBFVAFHOXMJPL-GDJXRZQBSA-N. The full InChI is InChI=1S/C73H132N10O25S3/c1-5-6-7-8-9-10-11-12-16-23-60(96)83-73(45-103-36-24-54(90)74-30-17-13-20-33-77-57(93)27-39-109-70-61(80-48(2)87)67(100)64(97)51(42-84)106-70,46-104-37-25-55(91)75-31-18-14-21-34-78-58(94)28-40-110-71-62(81-49(3)88)68(101)65(98)52(43-85)107-71)47-105-38-26-56(92)76-32-19-15-22-35-79-59(95)29-41-111-72-63(82-50(4)89)69(102)66(99)53(44-86)108-72/h51-53,61-72,84-86,97-102H,5-47H2,1-4H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,87)(H,81,88)(H,82,89)(H,83,96)/t51-,52-,53-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70+,71+,72+/m1/s1.

What are the key properties of N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide?

N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide has a molecular weight of 1646.11 g/mol, XLogP of -1.61, 62 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]-2-[[3-[5-[3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentylamino]-3-oxopropoxy]methyl]propan-2-yl]dodecanamide is sourced from PubChem (CID 171569150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).