2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

Name: 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C58H113N16O17P3 — CID 159827648

IUPAC2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

SMILESCCC(CCCN=C(N)N)C(=O)NCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1

InChIInChI=1S/C58H113N16O17P3/c1-10-46(17-15-23-65-56(59)60)54(79)67-32-49(77)31-47(18-16-24-66-57(61)62)55(80)64-22-13-11-12-19-48(76)20-14-21-53(78)71-33-43(2)89-50(36-71)39-86-92(82,42-63-5)73-34-44(3)90-51(37-73)40-88-94(84,69(8)9)74-35-45(4)91-52(38-74)41-87-93(83,68(6)7)72-27-25-70(26-28-72)58(81)85-30-29-75/h43-47,50-52,63,75H,10-42H2,1-9H3,(H,64,80)(H,67,79)(H4,59,60,65)(H4,61,62,66)

InChIKeyVPAYWLHRODPNDH-UHFFFAOYSA-N

MW1399.56 g/mol

LogP1.53

Rot. Bonds43

About 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (PubChem CID 159827648) has the molecular formula C58H113N16O17P3 and a molecular weight of 1399.56 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
PubChem CID	159827648
Molecular Formula	C58H113N16O17P3
Molecular Weight	1399.56 g/mol
Exact Mass	1398.77
IUPAC Name	2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
SMILES	CCC(CCCN=C(N)N)C(=O)NCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1
InChI	InChI=1S/C58H113N16O17P3/c1-10-46(17-15-23-65-56(59)60)54(79)67-32-49(77)31-47(18-16-24-66-57(61)62)55(80)64-22-13-11-12-19-48(76)20-14-21-53(78)71-33-43(2)89-50(36-71)39-86-92(82,42-63-5)73-34-44(3)90-51(37-73)40-88-94(84,69(8)9)74-35-45(4)91-52(38-74)41-87-93(83,68(6)7)72-27-25-70(26-28-72)58(81)85-30-29-75/h43-47,50-52,63,75H,10-42H2,1-9H3,(H,64,80)(H,67,79)(H4,59,60,65)(H4,61,62,66)
InChIKey	VPAYWLHRODPNDH-UHFFFAOYSA-N
XLogP	1.53
TPSA	426.04 Å²
H-Bond Donors	8
H-Bond Acceptors	20
Rotatable Bonds	43
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.56
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The IUPAC name of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (CID 159827648) is 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The canonical SMILES for 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is CCC(CCCN=C(N)N)C(=O)NCC(=O)CC(CCCN=C(N)N)C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCO)CC4)C3)C2)C1.

What is the InChIKey of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The InChIKey is VPAYWLHRODPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113N16O17P3/c1-10-46(17-15-23-65-56(59)60)54(79)67-32-49(77)31-47(18-16-24-66-57(61)62)55(80)64-22-13-11-12-19-48(76)20-14-21-53(78)71-33-43(2)89-50(36-71)39-86-92(82,42-63-5)73-34-44(3)90-51(37-73)40-88-94(84,69(8)9)74-35-45(4)91-52(38-74)41-87-93(83,68(6)7)72-27-25-70(26-28-72)58(81)85-30-29-75/h43-47,50-52,63,75H,10-42H2,1-9H3,(H,64,80)(H,67,79)(H4,59,60,65)(H4,61,62,66).

What are the key properties of 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

Where does this data come from?

All data for 2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is sourced from PubChem (CID 159827648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).