(1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

C84H109N9O10 — CID 46877720

IUPAC(1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
SMILESCCCC/C(N)=N\CCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C.Oc1ccc2c3c1OC1c4[nH]c5c(c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4
InChIInChI=1S/C44H66N6O4.C40H43N3O6/c1-6-7-17-39(45)46-21-13-8-9-14-22-47-41(53)37(24-30(2)3)49-40(52)28-48-42(54)44(33-15-11-10-12-16-33)27-34(44)29-50-23-20-43(5)31(4)38(50)25-32-18-19-35(51)26-36(32)43;44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h10-12,15-16,18-19,26,30-31,34,37-38,51H,6-9,13-14,17,20-25,27-29H2,1-5H3,(H2,45,46)(H,47,53)(H,48,54)(H,49,52);5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t31?,34?,37?,38?,43-,44+;27-,28?,35?,36?,37?,38?,39-,40-/m11/s1
InChIKeyQULURIOTSSNZIX-ZERRNLCRSA-N
MW1404.85 g/mol
LogP9.57
Rot. Bonds24

About (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

(1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol (PubChem CID 46877720) has the molecular formula C84H109N9O10 and a molecular weight of 1404.85 g/mol. Its IUPAC name is (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol.

Molecular Properties

Compound Name(1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
PubChem CID46877720
Molecular FormulaC84H109N9O10
Molecular Weight1404.85 g/mol
Exact Mass1403.83
IUPAC Name(1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
SMILESCCCC/C(N)=N\CCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C.Oc1ccc2c3c1OC1c4[nH]c5c(c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4
InChIInChI=1S/C44H66N6O4.C40H43N3O6/c1-6-7-17-39(45)46-21-13-8-9-14-22-47-41(53)37(24-30(2)3)49-40(52)28-48-42(54)44(33-15-11-10-12-16-33)27-34(44)29-50-23-20-43(5)31(4)38(50)25-32-18-19-35(51)26-36(32)43;44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h10-12,15-16,18-19,26,30-31,34,37-38,51H,6-9,13-14,17,20-25,27-29H2,1-5H3,(H2,45,46)(H,47,53)(H,48,54)(H,49,52);5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t31?,34?,37?,38?,43-,44+;27-,28?,35?,36?,37?,38?,39-,40-/m11/s1
InChIKeyQULURIOTSSNZIX-ZERRNLCRSA-N
XLogP9.57
TPSA270.80 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001404.85
LogP ≤ 59.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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'}

Analyze (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol?
The IUPAC name of (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol (CID 46877720) is (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol.
What is the SMILES notation for (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol?
The canonical SMILES for (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol is CCCC/C(N)=N\CCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C.Oc1ccc2c3c1OC1c4[nH]c5c(c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4.
What is the InChIKey of (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol?
The InChIKey is QULURIOTSSNZIX-ZERRNLCRSA-N. The full InChI is InChI=1S/C44H66N6O4.C40H43N3O6/c1-6-7-17-39(45)46-21-13-8-9-14-22-47-41(53)37(24-30(2)3)49-40(52)28-48-42(54)44(33-15-11-10-12-16-33)27-34(44)29-50-23-20-43(5)31(4)38(50)25-32-18-19-35(51)26-36(32)43;44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h10-12,15-16,18-19,26,30-31,34,37-38,51H,6-9,13-14,17,20-25,27-29H2,1-5H3,(H2,45,46)(H,47,53)(H,48,54)(H,49,52);5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t31?,34?,37?,38?,43-,44+;27-,28?,35?,36?,37?,38?,39-,40-/m11/s1.
What are the key properties of (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol?
(1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol has a molecular weight of 1404.85 g/mol, XLogP of 9.57, 24 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[2-[[1-[6-(1-aminopentylideneamino)hexylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide;(2S,7S,12R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol is sourced from PubChem (CID 46877720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).