bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide

C127H229N17O48 — CID 158845044

About bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide

bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide (PubChem CID 158845044) has the molecular formula C127H229N17O48 and a molecular weight of 2762.30 g/mol. Its IUPAC name is bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide.

Molecular Properties

• Compound Name: bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide
• PubChem CID: 158845044
• Molecular Formula: C127H229N17O48
• Molecular Weight: 2762.30 g/mol
• Exact Mass: 2760.60
• IUPAC Name: bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide
• SMILES: CCNC(=O)CCCCCNC(=O)[C@H](CCCCCC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)C(O)[C@@H]1O)NC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C43H77N5O16.2C42H76N6O16/c1-4-44-31(50)18-9-6-14-22-47-41(60)30(48-34(53)21-13-12-20-33(52)46-24-26-62-43-40(59)38(57)36(55)28(3)64-43)17-8-5-7-15-29(49)16-10-11-19-32(51)45-23-25-61-42-39(58)37(56)35(54)27(2)63-42;2*1-4-43-29(49)15-6-5-12-21-47-40(60)28(48-33(53)19-10-9-18-32(52)46-23-25-62-42-39(59)37(57)35(55)27(3)64-42)14-11-13-20-44-30(50)16-7-8-17-31(51)45-22-24-61-41-38(58)36(56)34(54)26(2)63-41/h27-28,30,35-40,42-43,54-59H,4-26H2,1-3H3,(H,44,50)(H,45,51)(H,46,52)(H,47,60)(H,48,53);2*26-28,34-39,41-42,54-59H,4-25H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,60)(H,48,53)/t27-,28-,30-,35+,36+,37?,38+,39-,40-,42+,43+;2*26-,27-,28-,34+,35+,36+,37+,38-,39-,41+,42+/m000/s1
• InChIKey: IYSHNYAZKGDFOP-MHCUVEAISA-N
• XLogP: -5.93
• TPSA: 986.67 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 48
• Rotatable Bonds: 97
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2762.30
LogP ≤ 5	-5.93
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide?

The IUPAC name of bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide (CID 158845044) is bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide.

What is the SMILES notation for bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide?

The canonical SMILES for bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide is CCNC(=O)CCCCCNC(=O)[C@H](CCCCCC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)C(O)[C@@H]1O)NC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)CCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide?

The InChIKey is IYSHNYAZKGDFOP-MHCUVEAISA-N. The full InChI is InChI=1S/C43H77N5O16.2C42H76N6O16/c1-4-44-31(50)18-9-6-14-22-47-41(60)30(48-34(53)21-13-12-20-33(52)46-24-26-62-43-40(59)38(57)36(55)28(3)64-43)17-8-5-7-15-29(49)16-10-11-19-32(51)45-23-25-61-42-39(58)37(56)35(54)27(2)63-42;2*1-4-43-29(49)15-6-5-12-21-47-40(60)28(48-33(53)19-10-9-18-32(52)46-23-25-62-42-39(59)37(57)35(55)27(3)64-42)14-11-13-20-44-30(50)16-7-8-17-31(51)45-22-24-61-41-38(58)36(56)34(54)26(2)63-41/h27-28,30,35-40,42-43,54-59H,4-26H2,1-3H3,(H,44,50)(H,45,51)(H,46,52)(H,47,60)(H,48,53);2*26-28,34-39,41-42,54-59H,4-25H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,60)(H,48,53)/t27-,28-,30-,35+,36+,37?,38+,39-,40-,42+,43+;2*26-,27-,28-,34+,35+,36+,37+,38-,39-,41+,42+/m000/s1.

What are the key properties of bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide?

bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide has a molecular weight of 2762.30 g/mol, XLogP of -5.93, 97 rotatable bonds, 35 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide is sourced from PubChem (CID 158845044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).