tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C89H164FN15O15P4S2 — CID 157163472

IUPACtert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILES[C-]#[N+]CCOP(OCCCCCCN(F)COC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC(=O)OC(C)(C)C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)N(C(C)C)C(C)C
InChIInChI=1S/C27H43N4O4PS.C25H46N5O4PS.C20H40N3O4P.C17H35FN3O3P/c1-22(2)31(23(3)4)36(35-21-19-28-5)34-20-11-9-8-10-18-29-37(32,33)27-17-13-14-24-25(27)15-12-16-26(24)30(6)7;1-19(2)30(20(3)4)35(34-17-15-26-5)33-16-11-7-6-10-14-27-23(31)13-9-8-12-22-24-21(18-36-22)28-25(32)29-24;1-17(2)23(18(3)4)28(26-16-14-21-8)25-15-12-10-9-11-13-22-19(24)27-20(5,6)7;1-16(2)21(17(3)4)25(24-14-11-19-5)23-13-10-8-7-9-12-20(18)15-22-6/h12-17,22-23,29H,8-11,18-21H2,1-4,6-7H3;19-22,24H,6-18H2,1-4H3,(H,27,31)(H2,28,29,32);17-18H,9-16H2,1-7H3,(H,22,24);16-17H,7-15H2,1-4,6H3
InChIKeyAMQITMZRYPFOJU-UHFFFAOYSA-N
MW1891.41 g/mol
LogP20.73
Rot. Bonds66

About tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 157163472) has the molecular formula C89H164FN15O15P4S2 and a molecular weight of 1891.41 g/mol. Its IUPAC name is tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

Compound Nametert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
PubChem CID157163472
Molecular FormulaC89H164FN15O15P4S2
Molecular Weight1891.41 g/mol
Exact Mass1890.09
IUPAC Nametert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
SMILES[C-]#[N+]CCOP(OCCCCCCN(F)COC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC(=O)OC(C)(C)C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)N(C(C)C)C(C)C
InChIInChI=1S/C27H43N4O4PS.C25H46N5O4PS.C20H40N3O4P.C17H35FN3O3P/c1-22(2)31(23(3)4)36(35-21-19-28-5)34-20-11-9-8-10-18-29-37(32,33)27-17-13-14-24-25(27)15-12-16-26(24)30(6)7;1-19(2)30(20(3)4)35(34-17-15-26-5)33-16-11-7-6-10-14-27-23(31)13-9-8-12-22-24-21(18-36-22)28-25(32)29-24;1-17(2)23(18(3)4)28(26-16-14-21-8)25-15-12-10-9-11-13-22-19(24)27-20(5,6)7;1-16(2)21(17(3)4)25(24-14-11-19-5)23-13-10-8-7-9-12-20(18)15-22-6/h12-17,22-23,29H,8-11,18-21H2,1-4,6-7H3;19-22,24H,6-18H2,1-4H3,(H,27,31)(H2,28,29,32);17-18H,9-16H2,1-7H3,(H,22,24);16-17H,7-15H2,1-4,6H3
InChIKeyAMQITMZRYPFOJU-UHFFFAOYSA-N
XLogP20.73
TPSA274.68 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds66
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001891.41
LogP ≤ 520.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide with MolForge

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Related Compounds

5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide
CID 18731502
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide
CID 58369904
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide
CID 15085418
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794
tert-butyl N-[6-[[6-[[(5S)-6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 118501322
(2R)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 124931395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The IUPAC name of tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 157163472) is tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.
What is the SMILES notation for tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The canonical SMILES for tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is [C-]#[N+]CCOP(OCCCCCCN(F)COC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC(=O)OC(C)(C)C)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)N(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
The InChIKey is AMQITMZRYPFOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N4O4PS.C25H46N5O4PS.C20H40N3O4P.C17H35FN3O3P/c1-22(2)31(23(3)4)36(35-21-19-28-5)34-20-11-9-8-10-18-29-37(32,33)27-17-13-14-24-25(27)15-12-16-26(24)30(6)7;1-19(2)30(20(3)4)35(34-17-15-26-5)33-16-11-7-6-10-14-27-23(31)13-9-8-12-22-24-21(18-36-22)28-25(32)29-24;1-17(2)23(18(3)4)28(26-16-14-21-8)25-15-12-10-9-11-13-22-19(24)27-20(5,6)7;1-16(2)21(17(3)4)25(24-14-11-19-5)23-13-10-8-7-9-12-20(18)15-22-6/h12-17,22-23,29H,8-11,18-21H2,1-4,6-7H3;19-22,24H,6-18H2,1-4H3,(H,27,31)(H2,28,29,32);17-18H,9-16H2,1-7H3,(H,22,24);16-17H,7-15H2,1-4,6H3.
What are the key properties of tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?
tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 1891.41 g/mol, XLogP of 20.73, 66 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]carbamate;5-(dimethylamino)-N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]naphthalene-1-sulfonamide;6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-fluoro-N-(methoxymethyl)hexan-1-amine;N-[6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyhexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 157163472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).