(2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide

C56H106N14O15 — CID 172928943

About (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide

(2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide (PubChem CID 172928943) has the molecular formula C56H106N14O15 and a molecular weight of 1215.55 g/mol. Its IUPAC name is (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide
• PubChem CID: 172928943
• Molecular Formula: C56H106N14O15
• Molecular Weight: 1215.55 g/mol
• Exact Mass: 1214.80
• IUPAC Name: (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide
• SMILES: CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCCC[C@H](CC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O
• InChI: InChI=1S/C56H106N14O15/c1-40(69-80)55(3,4)66-36-43(37-67-56(5,6)41(2)70-81)68-49(74)23-15-18-44(71)35-42(54(79)65-26-14-11-20-46(60-8)53(58)78)17-9-12-24-61-47(72)21-16-22-48(73)63-27-29-82-31-34-85-39-51(76)64-28-30-83-32-33-84-38-50(75)62-25-13-10-19-45(59-7)52(57)77/h42-43,45-46,59-60,66-67,80-81H,9-39H2,1-8H3,(H2,57,77)(H2,58,78)(H,61,72)(H,62,75)(H,63,73)(H,64,76)(H,65,79)(H,68,74)/b69-40+,70-41+/t42-,45+,46+/m1/s1
• InChIKey: FMXNAFFOZRFBCO-LVEOSKEQSA-N
• XLogP: -0.87
• TPSA: 428.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 55
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.55
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

The IUPAC name of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide (CID 172928943) is (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide.

What is the SMILES notation for (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

The canonical SMILES for (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide is CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCCC[C@H](CC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(=O)NCCCC[C@H](NC)C(N)=O)C(N)=O.

What is the InChIKey of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

The InChIKey is FMXNAFFOZRFBCO-LVEOSKEQSA-N. The full InChI is InChI=1S/C56H106N14O15/c1-40(69-80)55(3,4)66-36-43(37-67-56(5,6)41(2)70-81)68-49(74)23-15-18-44(71)35-42(54(79)65-26-14-11-20-46(60-8)53(58)78)17-9-12-24-61-47(72)21-16-22-48(73)63-27-29-82-31-34-85-39-51(76)64-28-30-83-32-33-84-38-50(75)62-25-13-10-19-45(59-7)52(57)77/h42-43,45-46,59-60,66-67,80-81H,9-39H2,1-8H3,(H2,57,77)(H2,58,78)(H,61,72)(H,62,75)(H,63,73)(H,64,76)(H,65,79)(H,68,74)/b69-40+,70-41+/t42-,45+,46+/m1/s1.

What are the key properties of (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide?

(2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide has a molecular weight of 1215.55 g/mol, XLogP of -0.87, 55 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-2-[4-[[5-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-4-oxooctanediamide is sourced from PubChem (CID 172928943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).