tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride

C89H138ClN12O19- — CID 159083942

IUPACtert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride
SMILESC.CCCC(N)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@H](Cc1cccc(OCCCCCNC)c1)NC(=O)[C@@H](NC=O)C1CCCCC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CNCCCCCOc1cccc(C[C@H](NC(=O)[C@@H](NC=O)C2CCCCC2)C(=O)O)c1.[Cl-]
InChIInChI=1S/C44H66N6O9.C24H37N3O5.C20H31N3O5.CH4.ClH/c1-6-17-34(39(53)42(56)46-28-36(52)50-38(32-21-12-8-13-22-32)43(57)59-44(2,3)4)48-40(54)35(49-41(55)37(47-29-51)31-19-10-7-11-20-31)27-30-18-16-23-33(26-30)58-25-15-9-14-24-45-5;1-25-13-6-3-7-14-32-20-12-8-9-18(15-20)16-21(24(30)31)27-23(29)22(26-17-28)19-10-4-2-5-11-19;1-5-9-14(21)17(25)18(26)22-12-15(24)23-16(13-10-7-6-8-11-13)19(27)28-20(2,3)4;;/h8,12-13,16,18,21-23,26,29,31,34-35,37-39,45,53H,6-7,9-11,14-15,17,19-20,24-25,27-28H2,1-5H3,(H,46,56)(H,47,51)(H,48,54)(H,49,55)(H,50,52);8-9,12,15,17,19,21-22,25H,2-7,10-11,13-14,16H2,1H3,(H,26,28)(H,27,29)(H,30,31);6-8,10-11,14,16-17,25H,5,9,12,21H2,1-4H3,(H,22,26)(H,23,24);1H4;1H/p-1/t34?,35-,37-,38-,39?;21-,22-;14?,16-,17?;;/m000../s1
InChIKeyIQSPUUHZMSNHIQ-QXNFTEHESA-M
MW1715.60 g/mol
LogP3.83
Rot. Bonds49

About tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride

tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride (PubChem CID 159083942) has the molecular formula C89H138ClN12O19- and a molecular weight of 1715.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride
PubChem CID159083942
Molecular FormulaC89H138ClN12O19-
Molecular Weight1715.60 g/mol
Exact Mass1713.99
IUPAC Nametert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride
SMILESC.CCCC(N)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@H](Cc1cccc(OCCCCCNC)c1)NC(=O)[C@@H](NC=O)C1CCCCC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CNCCCCCOc1cccc(C[C@H](NC(=O)[C@@H](NC=O)C2CCCCC2)C(=O)O)c1.[Cl-]
InChIInChI=1S/C44H66N6O9.C24H37N3O5.C20H31N3O5.CH4.ClH/c1-6-17-34(39(53)42(56)46-28-36(52)50-38(32-21-12-8-13-22-32)43(57)59-44(2,3)4)48-40(54)35(49-41(55)37(47-29-51)31-19-10-7-11-20-31)27-30-18-16-23-33(26-30)58-25-15-9-14-24-45-5;1-25-13-6-3-7-14-32-20-12-8-9-18(15-20)16-21(24(30)31)27-23(29)22(26-17-28)19-10-4-2-5-11-19;1-5-9-14(21)17(25)18(26)22-12-15(24)23-16(13-10-7-6-8-11-13)19(27)28-20(2,3)4;;/h8,12-13,16,18,21-23,26,29,31,34-35,37-39,45,53H,6-7,9-11,14-15,17,19-20,24-25,27-28H2,1-5H3,(H,46,56)(H,47,51)(H,48,54)(H,49,55)(H,50,52);8-9,12,15,17,19,21-22,25H,2-7,10-11,13-14,16H2,1H3,(H,26,28)(H,27,29)(H,30,31);6-8,10-11,14,16-17,25H,5,9,12,21H2,1-4H3,(H,22,26)(H,23,24);1H4;1H/p-1/t34?,35-,37-,38-,39?;21-,22-;14?,16-,17?;;/m000../s1
InChIKeyIQSPUUHZMSNHIQ-QXNFTEHESA-M
XLogP3.83
TPSA460.80 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds49
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.60
LogP ≤ 53.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride?
The IUPAC name of tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride (CID 159083942) is tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride?
The canonical SMILES for tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride is C.CCCC(N)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@H](Cc1cccc(OCCCCCNC)c1)NC(=O)[C@@H](NC=O)C1CCCCC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CNCCCCCOc1cccc(C[C@H](NC(=O)[C@@H](NC=O)C2CCCCC2)C(=O)O)c1.[Cl-].
What is the InChIKey of tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride?
The InChIKey is IQSPUUHZMSNHIQ-QXNFTEHESA-M. The full InChI is InChI=1S/C44H66N6O9.C24H37N3O5.C20H31N3O5.CH4.ClH/c1-6-17-34(39(53)42(56)46-28-36(52)50-38(32-21-12-8-13-22-32)43(57)59-44(2,3)4)48-40(54)35(49-41(55)37(47-29-51)31-19-10-7-11-20-31)27-30-18-16-23-33(26-30)58-25-15-9-14-24-45-5;1-25-13-6-3-7-14-32-20-12-8-9-18(15-20)16-21(24(30)31)27-23(29)22(26-17-28)19-10-4-2-5-11-19;1-5-9-14(21)17(25)18(26)22-12-15(24)23-16(13-10-7-6-8-11-13)19(27)28-20(2,3)4;;/h8,12-13,16,18,21-23,26,29,31,34-35,37-39,45,53H,6-7,9-11,14-15,17,19-20,24-25,27-28H2,1-5H3,(H,46,56)(H,47,51)(H,48,54)(H,49,55)(H,50,52);8-9,12,15,17,19,21-22,25H,2-7,10-11,13-14,16H2,1H3,(H,26,28)(H,27,29)(H,30,31);6-8,10-11,14,16-17,25H,5,9,12,21H2,1-4H3,(H,22,26)(H,23,24);1H4;1H/p-1/t34?,35-,37-,38-,39?;21-,22-;14?,16-,17?;;/m000../s1.
What are the key properties of tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride?
tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride has a molecular weight of 1715.60 g/mol, XLogP of 3.83, 49 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride is sourced from PubChem (CID 159083942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).