(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate

C72H133BrN8O22 — CID 159867898

IUPAC(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COC(=O)[C@H](CCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C54H96N4O17.C12H26N4O3.C6H11BrO2/c1-48(2,3)69-39(59)30-56(31-40(60)70-49(4,5)6)28-24-22-26-37(47(67)68-36-45(65)75-54(19,20)21)55-46(66)38(58(34-43(63)73-52(13,14)15)35-44(64)74-53(16,17)18)27-23-25-29-57(32-41(61)71-50(7,8)9)33-42(62)72-51(10,11)12;13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14;1-6(2,3)9-5(8)4-7/h37-38H,22-36H2,1-21H3,(H,55,66);9-10H,1-8,13-15H2,(H,16,17)(H,18,19);4H2,1-3H3/t37-,38-;9-,10-;/m00./s1
InChIKeyNRYQQQDMSRFKJD-QEGFJEPFSA-N
MW1542.79 g/mol
LogP6.89
Rot. Bonds40

About (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate

(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate (PubChem CID 159867898) has the molecular formula C72H133BrN8O22 and a molecular weight of 1542.79 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate
PubChem CID159867898
Molecular FormulaC72H133BrN8O22
Molecular Weight1542.79 g/mol
Exact Mass1540.87
IUPAC Name(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COC(=O)[C@H](CCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C54H96N4O17.C12H26N4O3.C6H11BrO2/c1-48(2,3)69-39(59)30-56(31-40(60)70-49(4,5)6)28-24-22-26-37(47(67)68-36-45(65)75-54(19,20)21)55-46(66)38(58(34-43(63)73-52(13,14)15)35-44(64)74-53(16,17)18)27-23-25-29-57(32-41(61)71-50(7,8)9)33-42(62)72-51(10,11)12;13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14;1-6(2,3)9-5(8)4-7/h37-38H,22-36H2,1-21H3,(H,55,66);9-10H,1-8,13-15H2,(H,16,17)(H,18,19);4H2,1-3H3/t37-,38-;9-,10-;/m00./s1
InChIKeyNRYQQQDMSRFKJD-QEGFJEPFSA-N
XLogP6.89
TPSA419.98 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds40
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.79
LogP ≤ 56.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid
CID 10699801
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18308557
5-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 134213511
tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
CID 139252847
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride
CID 87081473
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate (CID 159867898) is (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COC(=O)[C@H](CCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate?
The InChIKey is NRYQQQDMSRFKJD-QEGFJEPFSA-N. The full InChI is InChI=1S/C54H96N4O17.C12H26N4O3.C6H11BrO2/c1-48(2,3)69-39(59)30-56(31-40(60)70-49(4,5)6)28-24-22-26-37(47(67)68-36-45(65)75-54(19,20)21)55-46(66)38(58(34-43(63)73-52(13,14)15)35-44(64)74-53(16,17)18)27-23-25-29-57(32-41(61)71-50(7,8)9)33-42(62)72-51(10,11)12;13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14;1-6(2,3)9-5(8)4-7/h37-38H,22-36H2,1-21H3,(H,55,66);9-10H,1-8,13-15H2,(H,16,17)(H,18,19);4H2,1-3H3/t37-,38-;9-,10-;/m00./s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate?
(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate has a molecular weight of 1542.79 g/mol, XLogP of 6.89, 40 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoic acid;tert-butyl 2-bromoacetate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-2-[[(2S)-2,6-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoyl]amino]-6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]hexanoate is sourced from PubChem (CID 159867898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).