(2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C90H138N10O18 — CID 175870754

IUPAC(2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)NC(=O)N(C(C)(C)C)[C@@](CCC(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/2C45H69N5O9/c1-42(2,3)45(40(56)57,24-23-36(51)52)50(43(4,5)6)41(58)49-34(39(55)59-44(7,8)9)16-12-13-25-47-38(54)35(48-37(53)32-21-17-29(28-46)18-22-32)27-30-19-20-31-14-10-11-15-33(31)26-30;1-43(2,3)57-37(51)24-23-35(41(55)59-45(7,8)9)50-42(56)49-34(40(54)58-44(4,5)6)16-12-13-25-47-39(53)36(48-38(52)32-21-17-29(28-46)18-22-32)27-30-19-20-31-14-10-11-15-33(31)26-30/h10-11,14-15,19-20,26,29,32,34-35H,12-13,16-18,21-25,27-28,46H2,1-9H3,(H,47,54)(H,48,53)(H,49,58)(H,51,52)(H,56,57);10-11,14-15,19-20,26,29,32,34-36H,12-13,16-18,21-25,27-28,46H2,1-9H3,(H,47,53)(H,48,52)(H2,49,50,56)/t29?,32?,34-,35-,45-;29?,32?,34-,35-,36-/m00/s1
InChIKeyKDUGFTOEUGGBBN-AHFGBAFXSA-N
MW1648.15 g/mol
LogP11.93
Rot. Bonds36

About (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

(2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 175870754) has the molecular formula C90H138N10O18 and a molecular weight of 1648.15 g/mol. Its IUPAC name is (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Name(2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
PubChem CID175870754
Molecular FormulaC90H138N10O18
Molecular Weight1648.15 g/mol
Exact Mass1647.02
IUPAC Name(2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)NC(=O)N(C(C)(C)C)[C@@](CCC(=O)O)(C(=O)O)C(C)(C)C
InChIInChI=1S/2C45H69N5O9/c1-42(2,3)45(40(56)57,24-23-36(51)52)50(43(4,5)6)41(58)49-34(39(55)59-44(7,8)9)16-12-13-25-47-38(54)35(48-37(53)32-21-17-29(28-46)18-22-32)27-30-19-20-31-14-10-11-15-33(31)26-30;1-43(2,3)57-37(51)24-23-35(41(55)59-45(7,8)9)50-42(56)49-34(40(54)58-44(4,5)6)16-12-13-25-47-39(53)36(48-38(52)32-21-17-29(28-46)18-22-32)27-30-19-20-31-14-10-11-15-33(31)26-30/h10-11,14-15,19-20,26,29,32,34-35H,12-13,16-18,21-25,27-28,46H2,1-9H3,(H,47,54)(H,48,53)(H,49,58)(H,51,52)(H,56,57);10-11,14-15,19-20,26,29,32,34-36H,12-13,16-18,21-25,27-28,46H2,1-9H3,(H,47,53)(H,48,52)(H2,49,50,56)/t29?,32?,34-,35-,45-;29?,32?,34-,35-,36-/m00/s1
InChIKeyKDUGFTOEUGGBBN-AHFGBAFXSA-N
XLogP11.93
TPSA421.71 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001648.15
LogP ≤ 511.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 166738214
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146244735
(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 167387117
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588243
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588223
2-[[5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-isoquinolin-7-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167387078
ditert-butyl (2S)-2-[[6-[[(2S)-2-[[4-[[[2-[[3-[[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155472219
(2S)-2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[4-[(3-sulfanylpropanoylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 139447405
(2S)-2-[[(1S)-5-[[2-[[4-[[[2-[2-aminoethyl-[2-[2-aminoethyl(carboxymethyl)amino]ethyl]amino]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 166794657
CID 174179238
CID 174179238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The IUPAC name of (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 175870754) is (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The canonical SMILES for (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)NC(=O)N(C(C)(C)C)[C@@](CCC(=O)O)(C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
The InChIKey is KDUGFTOEUGGBBN-AHFGBAFXSA-N. The full InChI is InChI=1S/2C45H69N5O9/c1-42(2,3)45(40(56)57,24-23-36(51)52)50(43(4,5)6)41(58)49-34(39(55)59-44(7,8)9)16-12-13-25-47-38(54)35(48-37(53)32-21-17-29(28-46)18-22-32)27-30-19-20-31-14-10-11-15-33(31)26-30;1-43(2,3)57-37(51)24-23-35(41(55)59-45(7,8)9)50-42(56)49-34(40(54)58-44(4,5)6)16-12-13-25-47-39(53)36(48-38(52)32-21-17-29(28-46)18-22-32)27-30-19-20-31-14-10-11-15-33(31)26-30/h10-11,14-15,19-20,26,29,32,34-35H,12-13,16-18,21-25,27-28,46H2,1-9H3,(H,47,54)(H,48,53)(H,49,58)(H,51,52)(H,56,57);10-11,14-15,19-20,26,29,32,34-36H,12-13,16-18,21-25,27-28,46H2,1-9H3,(H,47,53)(H,48,52)(H2,49,50,56)/t29?,32?,34-,35-,45-;29?,32?,34-,35-,36-/m00/s1.
What are the key properties of (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?
(2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1648.15 g/mol, XLogP of 11.93, 36 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl-tert-butylamino]-2-tert-butylpentanedioic acid;ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 175870754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).